remove protein mole
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mm644706215
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data/preds.csv
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data/preds.csv
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smiles,molecular_weight,logP,hydrogen_bond_acceptors,hydrogen_bond_donors,Lipinski,QED,stereo_centers,tpsa,AMES,BBB_Martins,Bioavailability_Ma,CYP1A2_Veith,CYP2C19_Veith,CYP2C9_Substrate_CarbonMangels,CYP2C9_Veith,CYP2D6_Substrate_CarbonMangels,CYP2D6_Veith,CYP3A4_Substrate_CarbonMangels,CYP3A4_Veith,Carcinogens_Lagunin,ClinTox,DILI,HIA_Hou,NR-AR-LBD,NR-AR,NR-AhR,NR-Aromatase,NR-ER-LBD,NR-ER,NR-PPAR-gamma,PAMPA_NCATS,Pgp_Broccatelli,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,Skin_Reaction,hERG,Caco2_Wang,Clearance_Hepatocyte_AZ,Clearance_Microsome_AZ,Half_Life_Obach,HydrationFreeEnergy_FreeSolv,LD50_Zhu,Lipophilicity_AstraZeneca,PPBR_AZ,Solubility_AqSolDB,VDss_Lombardo,molecular_weight_drugbank_approved_percentile,logP_drugbank_approved_percentile,hydrogen_bond_acceptors_drugbank_approved_percentile,hydrogen_bond_donors_drugbank_approved_percentile,Lipinski_drugbank_approved_percentile,QED_drugbank_approved_percentile,stereo_centers_drugbank_approved_percentile,tpsa_drugbank_approved_percentile,AMES_drugbank_approved_percentile,BBB_Martins_drugbank_approved_percentile,Bioavailability_Ma_drugbank_approved_percentile,CYP1A2_Veith_drugbank_approved_percentile,CYP2C19_Veith_drugbank_approved_percentile,CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile,CYP2C9_Veith_drugbank_approved_percentile,CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile,CYP2D6_Veith_drugbank_approved_percentile,CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile,CYP3A4_Veith_drugbank_approved_percentile,Carcinogens_Lagunin_drugbank_approved_percentile,ClinTox_drugbank_approved_percentile,DILI_drugbank_approved_percentile,HIA_Hou_drugbank_approved_percentile,NR-AR-LBD_drugbank_approved_percentile,NR-AR_drugbank_approved_percentile,NR-AhR_drugbank_approved_percentile,NR-Aromatase_drugbank_approved_percentile,NR-ER-LBD_drugbank_approved_percentile,NR-ER_drugbank_approved_percentile,NR-PPAR-gamma_drugbank_approved_percentile,PAMPA_NCATS_drugbank_approved_percentile,Pgp_Broccatelli_drugbank_approved_percentile,SR-ARE_drugbank_approved_percentile,SR-ATAD5_drugbank_approved_percentile,SR-HSE_drugbank_approved_percentile,SR-MMP_drugbank_approved_percentile,SR-p53_drugbank_approved_percentile,Skin_Reaction_drugbank_approved_percentile,hERG_drugbank_approved_percentile,Caco2_Wang_drugbank_approved_percentile,Clearance_Hepatocyte_AZ_drugbank_approved_percentile,Clearance_Microsome_AZ_drugbank_approved_percentile,Half_Life_Obach_drugbank_approved_percentile,HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile,LD50_Zhu_drugbank_approved_percentile,Lipophilicity_AstraZeneca_drugbank_approved_percentile,PPBR_AZ_drugbank_approved_percentile,Solubility_AqSolDB_drugbank_approved_percentile,VDss_Lombardo_drugbank_approved_percentile
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CCCCCCCCC[C@H]1C[C@H](O)[C@@H](Cc2ccccc2)[N@H+]1C,318.52500000000003,3.386300000000001,1,2,4.0,0.6351622683812616,4,24.67,0.022405961621552707,0.42914705276489257,0.251038259267807,0.151454359292984,0.06771843479946256,0.058168447017669676,0.0029880767076974736,0.8001921057701111,0.8508663535118103,0.3539346843957901,0.06949361767619848,0.03672221889719367,0.0035967864947451743,0.014856221852824092,0.6592992514371872,0.003542853333055973,0.019849814288318158,0.051203998178243636,0.09759472981095314,0.015262043103575706,0.18016401380300523,0.0010792501736432314,0.7828162431716919,0.7790904402732849,0.17880309969186783,0.0004551886289846152,0.02283637262880802,0.26249957382678984,0.0023463134886696933,0.9106927037239074,0.9589380621910095,-5.046515302246226,89.43615025754366,11.090130867923406,53.788929244152555,-9.187478682066708,2.620760541718748,1.7162014589887788,65.80946430162035,-3.9160770515002286,23.741066524488623,46.568437378829,67.58433501357115,6.649864288483908,60.85692128732067,63.80379992245056,64.79255525397441,80.1085692128732,12.252811167119038,8.879410624272975,26.01783637068631,6.087630864676231,66.22721985265606,43.19503683598294,21.054672353625435,17.215975184179914,96.70414889492051,94.72663823187281,37.30127956572315,50.91120589375727,15.471112834431949,6.630476929042264,4.769290422644436,20.317952694842962,25.63008918185343,44.55215199689802,61.5742535866615,72.70259790616518,46.29701434664599,76.89026754556029,26.63823187281892,52.50096936797208,87.24311748739821,58.23962776269872,15.587436991081814,59.79061651803024,76.38619620007755,20.279177975959673,94.1062427297402,94.80418766963939,45.909267157813105,86.6227219852656,41.799146956184565,88.17371074059713,55.09887553315238,56.18456766188445,54.866227219852654,38.231872818922064,33.57890655292749,98.6816595579682
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OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@@H](Cl)[C@H]1O,302.718,-0.9625000000000006,8,4,4.0,0.5234530292764192,5,112.13000000000001,0.8646711587905884,0.617172646522522,0.9109518170356751,0.0064817208447493615,0.007542128278873861,0.07273943573236466,0.002745439950376749,0.03173483274877072,0.008539215450946358,0.11403223425149918,0.00672464391682297,0.0816292829811573,0.19078177586197853,0.7991918683052063,0.9937183618545532,0.003821126907132566,0.0044792357599362734,0.07295568846166134,0.05531331431120634,0.01615767665207386,0.08889952227473259,0.004655937664210796,0.10439738780260086,0.02082520741969347,0.233562570810318,0.03355464078485966,0.015410196036100388,0.008814799669198691,0.2627060547471046,0.417885360121727,0.0962226577103138,-5.547139068366661,7.733471990580616,-21.990778371514164,11.612590067520426,-17.441727270242318,2.3717865234222133,0.1995196093318201,34.36866195082506,-1.3221514807514665,0.757569552795503,41.48894920511826,15.975184179914695,82.35750290810391,86.02171384257464,63.80379992245056,50.05816207832493,83.96665374176037,74.09848778596356,96.12252811167119,39.356339666537416,76.89026754556029,28.383094222566886,13.454827452500968,26.405583559519194,16.32415664986429,23.497479643272584,22.877084141139974,12.44668476153548,29.391236913532374,31.678945327646375,65.141527723924,71.53935633966654,46.21946490887941,27.142303218301667,12.330360604885614,66.88639007367196,62.97014346645987,47.61535478867778,50.096936797208215,49.515316013958895,14.152772392400156,32.221791392012406,64.90887941062427,75.37805350911205,52.268321054672356,32.37689026754556,88.83288096161303,49.59286545172547,29.50756107018224,21.868941450174486,21.093447072508724,7.677394338891043,56.57231485071733,4.381543233811555,40.13183404420318,30.011632415664984,11.360992632803413,78.75145405195812,42.923613803799924
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C[C@H](CCOc1ccc(C(=O)[O-])cc1)C(=O)[O-],236.22299999999996,-0.7949999999999995,5,0,4.0,0.6449856014308964,1,89.49000000000001,0.18517689853906633,0.5761196613311768,0.9421167492866516,0.010551929660141467,0.011654390953481197,0.26863282173871994,0.03276908658444881,0.03878304250538349,0.0021364470361731947,0.13933983743190764,0.000577669263293501,0.38679812103509903,0.006756247440353036,0.7546766996383667,0.9830111026763916,0.0025227153906598686,0.02677042447030544,0.01966084409505129,0.002301639970391989,0.004697755631059408,0.08594784289598464,0.010195531230419875,0.1801554284989834,0.006930187693797052,0.005858076550066471,0.004320489265955985,0.005518809892237186,0.0007792402284394484,0.0017028583883075044,0.21814959347248078,0.0033991304459050297,-4.724024377062621,34.056690835144764,5.020787803211716,-17.552550153627482,-9.588411815197125,1.871776402662034,-1.4992584895992884,75.40691425790223,-2.440804539234792,4.005675978588412,23.536254362155873,16.90577743311361,59.1120589375727,11.768127181077936,63.80379992245056,66.38231872818922,54.80806514152772,60.37223730127956,49.476541295075606,35.67274137262505,87.16556804963164,34.43195036835983,17.952694842962387,73.86583947266382,48.04187669639395,27.762698720434276,11.012020162853819,15.936409461031406,15.199689802248933,81.31058549825514,9.577355564172159,68.20473051570376,37.4563784412563,19.73633191159364,54.090732842186895,46.72353625436215,22.954633578906552,21.287320666925165,48.50717332299341,61.26405583559519,18.805738658394727,18.92206281504459,5.234587049243893,43.466459868165956,32.33811554866227,11.748739821636292,16.86700271423032,23.109732454439705,3.179526948429624,65.87824738270648,47.96432725862737,34.548274525009695,10.042652190771616,50.4846839860411,14.889492051182629,8.801861186506397,50.17448623497479,61.962000775494374,68.08840635905389
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O=C([O-])c1cccc2ccccc12,171.17499999999998,1.2032999999999998,2,0,4.0,0.6464447637994888,0,40.129999999999995,0.2342138797044754,0.6998131036758423,0.9509248018264771,0.21408139243721963,0.019052539952099323,0.30462860465049746,0.032658375427126886,0.03854539077728987,0.00393293984234333,0.08907845430076122,0.0007999128662049771,0.33034056425094604,0.012555712601169944,0.9642640948295593,0.9995310187339783,0.005144428519997746,0.03012290969491005,0.09363384768366814,0.0009958243346773088,0.00378029253333807,0.07607969865202904,0.030326742492616177,0.4461539089679718,0.007127048529218883,0.03516888357698918,0.014318486535921693,0.005462447088211775,0.011085255444049836,0.004535888542886823,0.5280246496200561,0.003920068289153278,-4.340421833112248,36.74376495321246,33.38473586914812,-14.606383390398236,-8.505489940619288,1.6175588554630784,0.35347097133670236,82.24274719525022,-2.6447235558140325,-0.6207983451535417,12.873206669251648,35.129895308259016,16.38231872818922,11.768127181077936,63.80379992245056,66.57619232260566,22.489336952307095,22.450562233423806,57.696781698332686,46.41333850329585,89.80224893369522,70.80263668088406,24.544397053121365,78.71267933307483,48.00310197751066,27.607599844901124,15.27723924001551,8.414113997673518,16.285381930981,75.84335013571152,13.687475765800698,92.98177588212485,73.5944164404808,32.33811554866227,59.24777045366421,70.80263668088406,15.354788677782086,17.177200465296625,43.23381155486623,77.39433889104303,31.32997285769678,19.387359441644048,24.23419930205506,62.23342380767739,32.10546723536254,34.664598681659555,27.025979061651803,60.682435052345866,3.7999224505622333,89.72469949592865,50.601008142690965,64.67623109732455,13.144629701434663,61.53547886777821,8.530438154323381,32.18301667312912,59.2865451725475,57.89065529274912,31.213648701046917
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N#CSCc1ccccc1,149.218,2.40088,2,0,4.0,0.6027347600535291,0,23.79,0.09235297292470931,0.964720344543457,0.7711328268051147,0.8832867741584778,0.4708663821220398,0.2176560178399086,0.18797982335090638,0.3465667352080345,0.06198470517992973,0.3062372446060181,0.07329160645604134,0.1722768321633339,0.010297348303720356,0.29622442796826365,0.9999606370925903,0.041318833641707894,0.0046158732380718,0.012410485418513417,0.020828418666496873,0.06015148535370827,0.0770475260913372,0.1042710667476058,0.9585307598114013,0.02227146166842431,0.03355248589068651,0.016040868265554308,0.19421314671635628,0.05445994809269905,0.24936719592660667,0.8623990774154663,0.17649681121110916,-4.266988051614771,92.6459062631071,55.90459028378772,-21.77198189634721,-4.436594533983512,2.375922704554828,2.1125174066883186,68.39200906281285,-2.278390702099343,-1.3994546153604248,9.267157813105854,51.37650252035672,16.38231872818922,11.768127181077936,63.80379992245056,60.95385808452889,22.489336952307095,11.942613416052733,31.678945327646375,80.06979449398992,45.948041876696394,94.41644048080651,82.78402481582009,65.52927491275688,75.18417991469562,77.47188832880961,54.129507561070184,32.53198914307871,51.4540519581233,53.39278790228771,11.787514540519581,39.70531213648701,90.65529274912757,81.85343156262117,12.601783637068632,38.54207056998837,47.46025591314463,80.22489336952307,43.69910818146568,91.58588600232648,82.86157425358665,32.99728576967817,23.4587049243893,63.93951143854207,91.77975959674292,55.06010081426909,88.44513377278014,90.34509499806126,40.0542846064366,92.67157813105855,88.13493602171384,81.0779371849554,7.173322993408298,91.04303993796044,40.28693291973633,62.34974796432726,41.56649864288484,64.63745637844126,25.63008918185343
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Cc1cc(O)cc(C(=O)[O-])c1,151.141,0.0641199999999999,3,1,4.0,0.6171390489208294,0,60.36,0.06498236320912838,0.3857409954071045,0.9028147697448731,0.08090065233409405,0.012014662194997073,0.23269405215978622,0.06784092411398887,0.11857298910617828,0.017222639941610395,0.14165213704109192,0.008173318742774428,0.17957078404724597,0.0036415237467736007,0.5708821177482605,0.9991239428520202,0.0017932818052941002,0.0181764617562294,0.05179579174146056,0.0006212164676981047,0.003930686775129288,0.03241382148116827,0.00201302629429847,0.1759361892938614,0.007893924927338957,0.01037270068190992,0.001142393416375853,0.008082631789147855,0.008964757574722171,0.0016857060662005096,0.476749974489212,0.0049231937155127525,-4.859726981694845,96.12780625285332,32.98294040269194,-19.552421763710097,-10.074992108602935,1.60077518677882,0.7328835495107899,78.93910887053104,-2.096020433509381,1.1905200949512142,9.577355564172159,24.079100426521908,31.17487398216363,36.68088406359054,63.80379992245056,62.73749515316014,22.489336952307095,38.522683210546724,24.079100426521908,23.303606048856146,74.05971306708027,57.61923226056611,18.37921675067856,68.43737882900349,58.66614967041489,53.27646374563784,32.570763861962,16.207832493214426,30.981000387747187,54.94377665761923,6.669251647925552,57.696781698332686,67.27413726250485,15.432338115548662,41.95424583171772,61.69057774331136,12.097712291585886,18.069018999612254,13.997673516867003,35.246219464908876,18.650639782861575,20.007754943776657,10.003877471888329,25.203567274137264,40.17060876308646,32.570763861962,16.789453276463746,55.409073284218685,4.614191547111283,57.38658394726638,88.98797983714618,64.40480806514152,8.685537029856533,45.48274525009693,8.297789841023652,37.611477316789454,55.292749127568825,67.54556029468786,46.9174098487786
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C=C(CCC=C(C)C)[C@@H]1CC=C(C)CC1,204.35699999999994,5.0354000000000045,0,0,3.0,0.5629920144312213,1,0.0,0.015212910016998649,0.9935519337654114,0.8141539096832275,0.39540190547704696,0.3325131684541702,0.22472473978996277,0.03668361008167267,0.5536258101463318,0.1725390361621976,0.5226008474826813,0.02111324972938746,0.1970226988196373,0.02600072734057903,0.03310228064656258,0.9999537825584411,0.00034139810304623097,0.010009909933432936,0.009510289598256349,0.023077778797596694,0.007881460664793848,0.06712337620556355,0.0008103461761493236,0.986541211605072,0.05190429277718067,0.05280100889503956,0.00011664484609354985,0.040975102223455906,0.07752792537212372,0.0005804731932585128,0.8340833067893982,0.3989825457334518,-4.406749856024148,84.40269804495523,47.34129981004553,6.859156096674758,-0.2934031886889635,1.5915989766437655,4.0499079754104095,97.46777568225554,-5.635516521548702,8.722071798951088,18.224117875145403,88.87165568049632,1.9387359441644048,11.768127181077936,20.918960837533927,56.22334238076774,54.80806514152772,1.8030244280728964,5.816207832493214,94.22256688639007,53.19891430787126,79.7983714618069,75.14540519581233,66.61496704148895,49.515316013958895,88.52268321054672,71.15160915083365,53.31523846452113,39.00736719658782,58.278402481582006,23.18728189220628,8.646762310973244,89.64715005816208,4.963164017060876,25.126017836370686,34.81969755719271,48.856145792942996,29.856533540131835,37.611477316789454,23.226056611089568,95.46335789065529,43.001163241566495,31.32997285769678,7.483520744474602,71.57813105854983,60.33346258239628,8.956960062039549,87.51454051958123,58.39472663823187,86.3125242341993,84.83908491663435,75.68825126017836,49.32144241954246,99.37960449786739,8.026366808840635,95.81233036060489,87.04924389298178,7.638619620007755,88.83288096161303
|
||||
C[C@H](C(=O)C(=O)[O-])c1ccccc1,177.179,0.10909999999999942,3,0,4.0,0.6154989269321004,1,57.2,0.0425462169572711,0.675935161113739,0.9408724188804627,0.0036189689533784987,0.014083912270143628,0.43137224614620207,0.008665840327739715,0.011883211508393287,0.0024555764393880963,0.15220400765538217,0.00036794928018935025,0.23015376925468445,0.0030248200171627106,0.6310960233211518,0.9987274527549743,0.004191221622750163,0.004592538904398679,0.0027710109134204686,0.0009208488627336919,0.0012628566473722458,0.03604101361706853,0.020099417120218278,0.5314286708831787,0.0033304057200439275,0.037399516254663465,0.001606287294998765,0.0027644250309094786,0.0016423775290604682,0.0021498348040040584,0.5068834125995636,0.00033164046762976793,-4.469945452707953,22.371500667549544,8.750106679997845,-14.593308935550377,-9.130331782398967,2.266525336671698,-1.0012147080065203,77.94176173409967,-1.7383397708686403,2.7950583402273734,13.571151609150833,24.81582008530438,31.17487398216363,11.768127181077936,63.80379992245056,62.466072120977124,54.80806514152772,35.284994183792165,16.9445521519969,44.59092671578131,86.81659557968204,21.98526560682435,20.240403257076387,89.64715005816208,28.576967816983327,6.165180302442807,12.02016285381931,17.603722373012793,13.493602171384257,63.20279177975959,6.087630864676231,61.07018224117875,63.24156649864288,28.46064366033346,12.524234199302054,18.069018999612254,14.889492051182629,7.5222954633578905,15.936409461031406,71.65568049631639,35.47886777820861,12.02016285381931,25.281116711903838,29.70143466459868,20.70569988367584,16.9445521519969,19.426134160527337,58.58860023264831,0.5040713454827452,82.43505234587049,35.246219464908876,39.00736719658782,13.144629701434663,55.48662272198526,33.81155486622722,12.679333074835206,53.625436215587435,73.01279565723148,59.40286932919736
|
||||
O=P([O-])([O-])O[C@H]1O[C@H](CF)[C@@H](O)[C@H]1O,230.084,-2.752099999999999,7,2,4.0,0.5035031706739427,4,122.11000000000001,0.1869617640040815,0.9273747205734253,0.7136631965637207,0.00039437920786440374,0.0167636938393116,0.03572933694231324,0.000156680565487477,0.018063695973251016,0.010036971792578698,0.16454127420438452,2.9741942096705997e-06,0.023773730569519102,0.006407099303032737,0.2584779214113951,0.5929619383066893,0.002908129070419818,0.022528269048780202,0.00013643436213897075,0.0016404939098720206,0.003457848867401481,0.5119451083242893,7.74195323867133e-06,0.2571719131432474,0.0019139909069053828,0.01069258396164514,6.691009010353354e-05,2.3729397440774846e-05,0.0003566949123978702,0.003950017435272457,0.11692789047956467,0.032596076518530026,-5.6410591961175,26.72828887256328,-14.370754873106444,-7.269662922342958,-16.8497618715996,2.682239102616215,-0.20579683412046154,31.713310223298162,0.6284927756383641,4.847667211868462,22.41178751454052,9.228383094222567,77.35556417215975,60.85692128732067,63.80379992245056,47.537805350911206,80.1085692128732,78.75145405195812,49.8255137650252,71.53935633966654,38.54207056998837,6.824350523458705,22.915858860023263,12.989530825901511,2.9468786351298952,12.873206669251648,25.126017836370686,19.193485847227606,3.1407522295463357,10.39162466072121,9.305932531989143,37.22373012795657,19.038386971694454,22.295463357890654,48.5459480418767,1.8611865063978286,19.193485847227606,16.362931368747574,94.95928654517255,3.334625823962776,23.768902675455603,7.599844901124467,10.507948817371073,5.854982551376502,0.8918185343156262,6.979449398991857,25.591314462970143,8.026366808840635,17.409848778596356,19.775106630476927,40.24815820085304,12.795657231485071,23.497479643272584,5.157037611477317,60.566110895696006,23.03218301667313,10.35284994183792,97.24699495928654,73.55564172159751
|
||||
COc1cc(C(=O)[O-])cc(O)c1O,183.13899999999998,-0.5301000000000003,5,2,4.0,0.6013111136465382,0,89.82000000000001,0.37219818532466886,0.3235026031732559,0.716925859451294,0.018594670016318558,0.005435587093234062,0.06052828803658485,0.03634759811684489,0.02129591628909111,0.004519484948832542,0.11078668162226676,0.00838210543151945,0.05538000036031008,0.0065046358620747926,0.6992405891418457,0.9970111608505249,0.004541363992029801,0.020055988803505898,0.11930718868970872,0.0007709548808634281,0.008286698255687952,0.030176906287670134,0.0025509036728180944,0.051921249739825724,0.009046756383031606,0.06979884207248688,0.004678753740154207,0.017596962116658687,0.013538616942241788,0.009496758598834277,0.6524132788181305,0.004383758269250393,-5.389979817520311,68.9407799681185,-0.011792936591788816,-17.96852123978642,-11.753256115368012,1.6210028237461689,-0.363095563060289,66.3207778785181,-1.5069435255295187,-0.9486541604167218,15.044590926715781,18.495540907328422,59.1120589375727,60.85692128732067,63.80379992245056,60.83753392787902,22.489336952307095,60.52733617681272,73.5944164404808,19.620007754943778,38.774718883288095,40.32570763861962,10.314075222954633,21.907716169057775,49.437766576192324,15.199689802248933,17.022101589763473,11.865063978286157,31.13609926328034,22.21791392012408,9.422256688639006,64.75378053509112,53.78053509112059,29.9728576967817,44.86234974796432,74.2535866614967,13.687475765800698,30.864676231097324,12.601783637068632,38.813493602171384,8.918185343156262,21.442419542458317,36.21558743699108,44.746025591314464,55.06010081426909,37.068631252423415,36.83598293912369,71.46180690189996,4.226444358278402,27.45250096936797,76.34742148119426,28.615742535866616,9.7712291585886,29.391236913532374,8.607987592089957,21.054672353625435,39.04614191547111,76.15354788677782,28.615742535866616
|
||||
COc1cc(CC[NH3+])ccc1O,168.216,0.1851999999999998,2,2,4.0,0.6763261217836857,0,57.10000000000001,0.04056259207427502,0.3526179283857346,0.2757875442504883,0.07035207534208894,0.005110459838761017,0.11346281692385674,0.0020155656791757794,0.600607430934906,0.04285464771091938,0.40849889516830445,0.004079458862543106,0.03524823635816574,0.00017161945179395844,0.014140734262764455,0.9517767548561096,0.002414969867095351,0.01406770683825016,0.019105651322752236,0.0018030107952654363,0.012673322297632694,0.04505646899342537,0.00046114621800370515,0.4474491775035858,0.005672312015667558,0.027983671240508556,0.0007516197802033275,0.00497423253254965,0.004484690353274345,0.0031742483493871986,0.7905967235565186,0.10957462936639786,-4.83939331474746,111.05227389498236,20.869371425862067,-28.88339205368677,-9.87669618593446,2.0231154670593257,0.5065940968436207,41.91174451204927,-0.5089463125594371,-10.717536850426683,12.485459480418767,25.3974408685537,16.38231872818922,60.85692128732067,63.80379992245056,71.07405971306707,22.489336952307095,35.20744474602559,16.24660721209771,21.287320666925165,7.405971306708026,55.6804963164017,9.848778596355176,40.20938348196975,13.765025203567273,90.18999612252811,48.08065141527724,42.72974020938348,26.172935246219463,14.811942613416052,0.8530438154323381,4.6917409848778595,30.55447848003102,19.154711128344317,33.81155486622722,46.02559131446297,20.240403257076387,41.760372237301276,23.03218301667313,18.14656843737883,31.40752229546336,16.51803024428073,20.550601008142692,20.473051570376114,30.476929042264445,25.048468398604108,23.226056611089568,83.09422256688639,31.17487398216363,58.54982551376502,93.1756494765413,53.7417603722373,3.9550213260953857,47.49903063202792,20.78324932144242,34.509499806126406,15.548662272198527,88.79410624272974,0.9305932531989143
|
||||
CSC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,258.188,-2.3585999999999987,8,2,4.0,0.5368750661881245,4,122.11000000000001,0.049386691255494955,0.8007501125335693,0.6261764407157898,0.00014688899973407387,0.007816954865120351,0.03400327243143693,0.000124709088322561,0.025805698637850583,0.002612464246340096,0.14000009110895917,4.017369231235079e-06,0.006665000262728427,0.003224121604580432,0.22361379042267798,0.5068653045222163,0.0036976589122787117,0.028977305628359318,0.0003930657050659647,0.0013156368790077978,0.0065567225217819216,0.5344729408621788,1.8664649651078947e-05,0.23668237861711533,0.0015832111763302236,0.008566062645695639,8.110292281600095e-05,2.9817750498750683e-05,0.0003710760325020601,0.002567763401020784,0.18125948775559664,0.012929615532630123,-5.637032237850766,35.26354276800356,-10.612467248314065,-18.310038294708743,-17.179932625958394,2.228006418867036,-0.5756393305238149,30.75759823906567,-0.5355010135311626,-3.4577902452817875,29.27491275688251,9.926328034121752,82.35750290810391,60.85692128732067,63.80379992245056,51.91934858472276,80.1085692128732,78.75145405195812,19.464908879410622,55.6804963164017,28.11167119038387,3.4897246994959286,13.84257464133385,12.44668476153548,2.520356727413726,18.96083753392788,12.40791004265219,16.09150833656456,3.3734005428460643,2.3264831329972857,6.281504459092671,34.81969755719271,17.215975184179914,26.289259402869327,57.54168282279953,4.420317952694843,17.52617293524622,26.67700659170221,95.19193485847228,4.769290422644436,22.83830942225669,6.397828615742536,7.9488173710740595,6.3202791779759595,1.0081426909654905,7.095773555641721,21.054672353625435,18.14656843737883,10.39162466072121,19.852656068243505,49.32144241954246,16.05273361768127,9.499806126405584,4.6917409848778595,31.252423419930203,18.34044203179527,9.965102753005041,88.71655680496316,14.346645986816595
|
||||
NC(=O)CCCC[C@@H]1CCSS1,205.348,2.1857999999999995,3,1,4.0,0.5524286597794313,1,43.09,0.3165831282734871,0.9784332752227783,0.8258732080459594,0.04908788800239563,0.0939515270292759,0.10370499156415462,0.01391213214956224,0.2671696931123734,0.011597435525618493,0.448294061422348,0.009927623672410846,0.0970028780400753,0.06596621386706829,0.177493816614151,0.99673912525177,0.03268511537462473,0.07368566952645779,0.0044503394921775906,0.015816185111179947,0.09665789008140564,0.3215522527694702,0.010587188135832547,0.9019623160362243,0.04052495118230581,0.14507801681756974,0.005112873448524624,0.04882617220282555,0.008105755632277578,0.03188723176717758,0.6693893432617187,0.1166443083435297,-4.948101931751165,57.46375892173866,5.724824858212868,6.082524546990932,-9.964933378492393,2.1796408719766704,1.0615185033194234,51.77282588302645,-1.9300570966975457,8.19140062491434,18.37921675067856,48.08065141527724,31.17487398216363,36.68088406359054,63.80379992245056,54.788677782086076,54.80806514152772,25.24234199302055,67.85575804575417,85.11050794881737,55.21519968980225,51.88057386583947,48.42962388522683,36.68088406359054,35.129895308259016,72.004652966266,27.025979061651803,46.80108569212873,32.299340829778984,36.25436215587437,42.10934470725087,30.825901512214035,53.005040713454825,77.85963551764249,82.20240403257077,23.768902675455603,43.77665761923226,87.66963939511439,89.84102365257851,61.72935246219465,67.23536254362156,39.66653741760372,53.0825901512214,45.870492438929816,74.48623497479643,31.523846452113222,57.3090345094998,72.9352462194649,32.221791392012406,52.07444746025591,68.82512601783637,35.40131834044203,48.04187669639395,46.64598681659558,28.809616130283054,43.19503683598294,23.61380379992245,70.49243892981775,87.59208995734781
|
||||
O=C([O-])c1ccccc1C(=O)[O-],164.11599999999996,-1.5864000000000003,4,0,4.0,0.5275536499241462,0,80.25999999999999,0.15055279731750487,0.7139432907104493,0.9087234735488892,0.007110994542017579,0.004167324071750045,0.15823742747306824,0.018255766574293376,0.014395801909267902,0.0014672565564978867,0.04559125900268555,0.0002681412501260638,0.296750596165657,0.006153573817573488,0.9253054141998291,0.9881486892700195,0.0014119074137852294,0.010526222083717585,0.0045295745483599605,0.00010334162761864718,0.00040219011716544626,0.019117793627083303,0.00029987928442096743,0.10460874680429696,0.012053964100778103,0.0032433035841677336,0.0002393165294051869,0.003045747266151011,0.000972913140867604,0.0005487289075972512,0.5809578835964203,0.0013902829436119647,-4.569434606944435,9.538963787357481,4.313189846400089,-18.41956895626662,-9.419031430930795,1.636864056349766,-1.0908800384305213,64.4050411345606,-1.800433125662778,1.4982330331343605,11.632415664986429,12.252811167119038,46.47150058162078,11.768127181077936,63.80379992245056,50.562233423807676,22.489336952307095,53.431562621171,44.048080651415276,47.38270647537805,76.2310973245444,29.856533540131835,8.33656455990694,52.423419930205505,39.47266382318728,8.220240403257076,8.56921287320667,2.055060100814269,12.02016285381931,71.92710352849942,9.15083365645599,84.9941837921675,40.4032570763862,13.377278014734394,26.328034121752616,24.00155098875533,4.769290422644436,3.0632027917797595,6.359053896859248,14.85071733229934,14.152772392400156,25.63008918185343,2.869329197363319,11.244668476153548,22.17913920124079,12.718107793718495,8.646762310973244,64.90887941062427,1.4734393175649476,76.03722373012795,22.721985265606826,33.81155486622722,9.305932531989143,52.384645211322216,8.879410624272975,11.981388134936022,36.525785188057384,72.15975184179915,49.94183792167507
|
||||
[NH3+]Cc1cc(COP(=O)([O-])[O-])co1,206.11399999999998,-1.6331999999999993,5,1,4.0,0.5936208894027292,0,113.2,0.012666781945154072,0.8205232858657837,0.6359120666980743,0.0002464263132424094,0.008432990721485113,0.0623612005263567,8.139648152791779e-05,0.10267841890454292,0.04146821505855769,0.1524078778922558,3.697851814195019e-05,0.018274951563216745,7.102999057906345e-05,0.0734994599595666,0.6630715966224671,0.0016414561825513374,0.022733441554009914,0.0010168410401092843,0.0006393136541646526,0.002004267429583706,0.3950609743595123,1.2279465431674908e-05,0.34723131051287054,0.003466124157421291,0.002360442159260856,1.9958956410448537e-05,8.21540068500326e-05,9.065397211855952e-05,5.2748288509008036e-05,0.17073567807674409,0.007151453115511686,-5.252126222487178,29.49372539237167,-8.346739143847234,-2.714752846280862,-10.480976550374308,2.9663607086672625,0.7038429514872122,46.48063089674113,-0.5421332543609421,2.032542465355865,18.456766188445133,11.903838697169444,59.1120589375727,36.68088406359054,63.80379992245056,59.67429236138038,22.489336952307095,74.9127568825126,4.536642109344707,57.77433113609926,28.92594028693292,4.575416828227995,14.501744862349748,22.334238076773943,2.016285381930981,49.554090732842184,47.654129507561066,17.603722373012793,6.940674680108569,7.9488173710740595,0.38774718883288095,16.05273361768127,20.35672741372625,14.540519581233035,48.856145792942996,9.18960837533928,12.601783637068632,10.314075222954633,92.7879022877084,4.032570763861962,27.413726250484682,12.330360604885614,2.2101589763474214,3.218301667312912,1.8224117875145405,2.5591314462970143,2.404032570763862,16.47925552539744,6.281504459092671,33.927879022877086,43.58278402481582,18.10779371849554,31.562621170996508,41.60527336176813,77.31678945327646,37.26250484683986,19.620007754943778,88.63900736719658,54.36215587436991
|
||||
O=C([O-])c1ccc(O)c(O)c1,153.11299999999997,-0.5387000000000002,4,2,4.0,0.5307895393101575,0,80.59,0.4647873878479004,0.13725713714957238,0.6400564670562744,0.015240613371133804,0.007317374413833022,0.06647478379309177,0.04605623483657837,0.015760138258337976,0.005589620559476316,0.0979480043053627,0.004398429533466697,0.15477981567382812,0.007882556086406112,0.6265888810157776,0.9907754421234131,0.005948528135195375,0.02576753478497267,0.09481465071439743,0.0009278346202336252,0.01838505081832409,0.06995229348540306,0.00219393769511953,0.02465644646435976,0.006083023268729448,0.1445814460515976,0.0051467899233102795,0.020092864893376826,0.02442433815449476,0.0062368915416300295,0.7972217977046967,0.004992555291391909,-5.466565849267477,59.08262690795116,-3.882698250115061,-2.27405311048702,-11.814266670001071,1.79106661047672,0.004935433636129982,65.29400673341475,-1.3000986972261437,0.216167867723271,10.081426909654905,18.37921675067856,46.47150058162078,60.85692128732067,63.80379992245056,51.10507948817371,22.489336952307095,54.36215587436991,80.4187669639395,8.840635905389686,29.3136874757658,38.193098100038775,13.183404420317952,24.117875145405193,52.7723924001551,10.081426909654905,18.650639782861575,9.887553315238463,26.483132997285768,49.94183792167507,10.236525785188057,60.9150833656456,42.303218301667314,35.750290810391625,52.53974408685537,71.07405971306707,14.967041488949205,50.87243117487398,39.31756494765413,36.487010469174095,4.8856145792943,17.52617293524622,53.005040713454825,45.98681659557968,57.42535866614967,44.31950368359829,31.097324544397054,83.63706863125242,4.614191547111283,24.428072896471498,69.83326870880185,23.575029081039162,32.37689026754556,28.88716556804963,12.601783637068632,26.444358278402483,37.689026754556025,79.02287708414114,38.38697169445521
|
||||
NC(=O)OC[C@H](C(=O)[O-])c1ccccc1,208.193,-0.38459999999999983,4,1,4.0,0.7291476807219491,1,92.45000000000002,0.17241971865296363,0.9561216235160828,0.9693106651306153,0.0030128766084089875,0.0036530688288621605,0.3966334700584412,0.003917332086712122,0.030601824074983595,0.0017685420345515013,0.12630018442869187,0.00013156424538465216,0.2936350546777248,0.021062295697629452,0.505314028263092,0.9943929076194763,0.004814398102462291,0.030159959755837917,0.006583379325456917,0.0002427530402201228,0.001070035362499766,0.033472634851932526,0.0044340715045109395,0.2560214169323444,0.001340130036260234,0.0037497082492336633,0.002561743336264044,0.0007156353502068668,0.00015092192916199565,0.0023278042674064634,0.1533380702137947,0.003404087945818901,-4.814359720164346,0.5850098701447131,-0.3442019610303461,-3.108000569166859,-13.86207101764872,1.933095705309779,-1.7767247166545364,64.67179818137318,-1.3506998275564246,4.22176468701757,18.72818922062815,19.271035284994184,46.47150058162078,36.68088406359054,63.80379992245056,78.75145405195812,54.80806514152772,62.427297402093835,47.654129507561066,77.70453664210935,95.38580845288871,20.434276851492825,7.250872431174874,87.16556804963164,20.16285381930981,22.915858860023263,9.693679720822024,13.84257464133385,9.7712291585886,71.53935633966654,19.464908879410622,54.32338115548662,47.38270647537805,31.213648701046917,59.24777045366421,29.236138037999226,7.716169057774331,6.824350523458705,14.46297014346646,48.73982163629314,23.691353237689025,5.622334238076774,3.2570763861962,35.40131834044203,7.793718495540907,3.606048856145793,20.12407910042652,13.803799922450562,3.179526948429624,60.37223730127956,15.432338115548662,28.30554478480031,30.74835207444746,14.773167894532765,17.371074059713067,6.475378053509112,36.952307095773556,78.32493214424196,69.75571927103529
|
||||
O=C([O-])c1cc(O)c(O)c(Cl)c1,187.55799999999996,0.11469999999999991,4,2,4.0,0.6120397534753177,0,80.59,0.2657820373773575,0.08634346723556519,0.835647439956665,0.017543466482311487,0.0060445589013397695,0.0940348818898201,0.060788094997406006,0.014776764996349811,0.0030717243440449237,0.1423536479473114,0.004657983861397952,0.21626771092414857,0.005020013911416754,0.8327728390693665,0.9981939435005188,0.0060838904231786724,0.01688696537166834,0.08803515024483204,0.001245454396121204,0.013901496678590775,0.028665626794099806,0.008675745641812681,0.03502197302877903,0.005320447799749673,0.2699399754405022,0.006951327621936798,0.048094237223267555,0.047169649973511696,0.01911053415387869,0.8063164234161377,0.0022763045970350506,-5.250129901661728,68.65297174322163,2.4348625177306777,-4.567807104041432,-10.725839522506313,2.0614257354009418,0.5193359968096855,77.47113669799258,-1.3948410353183465,-0.8635485163063563,15.66498642884839,24.85459480418767,46.47150058162078,60.85692128732067,63.80379992245056,61.845676618844514,22.489336952307095,54.36215587436991,62.388522683210546,5.312136487010469,57.81310585498255,39.58898797983714,11.554866227219852,33.85032958511051,56.84373788290035,8.801861186506397,13.222179139201241,16.24660721209771,26.793330748352073,60.95385808452889,8.259015122140365,74.75765800697945,59.20899573478092,36.409461031407524,39.70531213648701,69.60062039550213,17.09965102753005,43.73788290034897,11.3997673516867,58.976347421481194,6.7468010856921286,15.742535866614967,68.7088018611865,50.21326095385808,74.21481194261341,53.39278790228771,48.313299728576965,84.56766188445134,2.1713842574641333,34.00542846064366,76.11477316789453,31.36874757658007,28.227995347033733,39.240015509887556,22.56688639007367,34.81969755719271,52.966265994571536,77.66576192322606,29.35246219464909
|
||||
Cc1cccc(O)c1C(=O)[O-],151.141,0.06411999999999979,3,1,4.0,0.6171390489208294,0,60.36,0.12092186287045478,0.4742546916007996,0.9295766830444336,0.02148030772805214,0.004807959939353168,0.18510724306106568,0.029310747981071472,0.07173949014395475,0.008454737905412912,0.12196976691484451,0.0021962835890008137,0.23348468840122222,0.006691108481027186,0.5511398315429688,0.9991434812545776,0.0013551144336815923,0.013419499062001706,0.01985375788062811,0.000562289688969031,0.0018874444358516484,0.014994481205940246,0.0021309905452653764,0.17404357865452766,0.00525084063410759,0.005717316642403603,0.00066362070501782,0.004032611940056085,0.0021598791296128183,0.0013151857885532082,0.4362428069114685,0.00254638371989131,-4.6756099589751114,41.558840752548335,20.88250127560653,-25.294162564064447,-8.82958353884477,1.9407398732523042,-0.443972491026309,82.55052501950193,-2.3497559072634617,5.703135640902305,9.577355564172159,24.079100426521908,31.17487398216363,36.68088406359054,63.80379992245056,62.73749515316014,22.489336952307095,38.522683210546724,37.84412563008918,29.003489724699495,83.13299728576968,42.14811942613416,9.15083365645599,58.937572702597905,46.64598681659558,41.023652578518806,22.7995347033734,13.532376890267546,22.17913920124079,63.70686312524234,9.577355564172159,56.72741372625048,67.50678557580457,13.105854982551376,32.221791392012406,46.76231097324544,11.360992632803413,9.887553315238463,4.420317952694843,36.06048856145793,18.611865063978286,15.548662272198527,5.001938735944164,19.193485847227606,26.560682435052346,18.805738658394727,14.6568437378829,51.337727801473434,2.44280728964715,69.01899961225281,55.02132609538581,53.7417603722373,5.312136487010469,58.23962776269872,17.836370686312524,20.08530438154323,59.984490112446686,63.24156649864288,78.79022877084141
|
||||
C[C@H](O)c1ccccc1,122.16699999999996,1.7399,1,1,4.0,0.6011560814583123,1,20.23,0.009975021262653172,0.7638210892677307,0.8814029335975647,0.018312868475914002,0.0135583630297333,0.12671161368489264,0.001922819425817579,0.08935913145542144,0.012527674855664372,0.0697008341550827,0.00036861833577859213,0.2101649135351181,0.002780517726205289,0.0219550471752882,0.9997318267822266,0.0034535097191110255,0.01916502621024847,0.0005210176546825096,0.0007814120923285373,0.0024763376626651735,0.03901637718081474,0.0001254002476343885,0.7666521787643432,0.01253317482478451,0.006838921435701195,4.089934342346169e-05,0.0006941335217561573,0.002689915090741124,0.00016478318202644003,0.37205790877342226,0.018649614043533803,-4.334993548750171,49.398542134286465,8.120484753216953,14.896607205069126,-7.224499236961806,1.6633926266080614,0.8553368506099742,41.05011532417894,-0.8793976358687546,3.8860398079898557,5.5060100814269095,41.760372237301276,6.649864288483908,36.68088406359054,63.80379992245056,60.83753392787902,54.80806514152772,9.732454439705311,3.4121752617293524,52.423419930205505,68.08840635905389,40.20938348196975,19.930205506010083,43.621558743699104,13.416052733617681,45.909267157813105,28.227995347033733,5.195812330360605,13.532376890267546,59.86816595579682,5.9325319891430786,6.203955021326095,77.89841023652578,25.358666149670412,43.3113609926328,5.777433113609926,13.84257464133385,12.640558355951919,18.456766188445133,10.158976347421481,51.02753005040714,26.01783637068631,6.3202791779759595,4.808065141527724,7.677394338891043,21.1709965102753,4.536642109344707,44.16440480806514,13.416052733617681,89.95734780922838,61.768127181077936,38.309422256688634,61.10895696006204,73.36176812718108,9.383481969755719,39.976735168670025,14.967041488949205,85.07173322993408,67.23536254362156
|
||||
Cc1ccc(-c2cccs2)s1,180.297,3.785020000000001,2,0,4.0,0.6261354271994127,0,0.0,0.3434934288263321,0.9701731443405152,0.8441104531288147,0.9962082028388977,0.9246443033218383,0.25207310616970063,0.5887643456459045,0.17353384494781493,0.17587724477052688,0.4772132635116577,0.5625162661075592,0.09883470349013805,0.013449452293571085,0.7622776746749877,0.9999960899353028,0.03416787218302488,0.09940454661846161,0.37513852715492246,0.05455305427312851,0.038324018195271495,0.2837306261062622,0.05771719254553318,0.9901905298233032,0.050706079602241515,0.17585378140211105,0.153138567507267,0.37081539034843447,0.11064265966415406,0.10224485173821449,0.7836172103881835,0.1240798644721508,-4.519363783724759,112.0917227010959,70.44463631633656,-14.462642508009747,-3.4863911745149183,2.076772566185806,3.679983486688875,89.8059531545259,-4.0104558826949965,-11.719842080930876,14.501744862349748,74.05971306708027,16.38231872818922,11.768127181077936,63.80379992245056,64.01706087630865,22.489336952307095,1.8030244280728964,70.80263668088406,82.0860798759209,59.364094610314076,99.88367584335013,97.32454439705312,71.61690577743312,92.55525397440869,62.62117099651027,71.50058162078325,49.16634354400931,82.55137650252036,36.83598293912369,14.346645986816595,68.82512601783637,98.44901124466847,78.63512989530825,86.27374951531601,89.64715005816208,62.73749515316014,70.72508724311749,87.59208995734781,85.61457929430011,97.51841799146956,42.72974020938348,57.77433113609926,91.81853431562621,95.65723148507173,64.94765412950755,75.68825126017836,82.43505234587049,33.19115936409461,79.29430011632415,93.40829778984101,87.32066692516479,13.454827452500968,94.64908879410623,23.536254362155873,92.01240791004265,73.01279565723148,31.562621170996508,0.81426909654905
|
||||
OC[C@@H](O)C#Cc1csc(-c2cccs2)c1,250.34400000000002,2.1813000000000002,4,2,4.0,0.8020636792103014,1,40.46,0.35681059658527375,0.7263448357582092,0.6868985533714295,0.9671811819076538,0.6280010044574738,0.3015848368406296,0.5542013049125671,0.13611040785908698,0.18558315932750702,0.3268080949783325,0.648828512430191,0.16611130610108377,0.05846670586615801,0.7803855299949646,0.9998875260353088,0.11773498952388764,0.04525513350963593,0.5227360099554061,0.3316552609205246,0.12148903012275696,0.24792985022068023,0.4326337218284607,0.9580524325370788,0.23722379505634308,0.6205515801906586,0.28618998527526857,0.5888983875513076,0.7201051115989685,0.3796021491289139,0.7578311204910279,0.2027074545621872,-4.809239082493539,57.36780586739194,11.175797523243991,7.4468273653214085,-10.792456198592706,2.7762309698922802,2.4545532890535284,87.22155203687534,-2.5848473920509454,2.1202981840686617,27.336176812718108,48.04187669639395,46.47150058162078,60.85692128732067,63.80379992245056,89.5696006203955,54.80806514152772,23.070957735556416,72.39240015509887,48.73982163629314,34.625823962776266,97.94493989918573,88.75533152384645,78.44125630089182,91.74098487785963,56.84373788290035,72.46994959286545,34.47072508724312,84.9941837921675,52.384645211322216,39.976735168670025,69.79449398991858,84.45133772780147,91.5083365645599,70.41488949205117,93.33074835207445,91.97363319115937,89.64715005816208,84.45133772780147,98.72043427685149,82.66770065917022,63.47421481194261,89.33695230709577,96.47150058162077,97.71229158588599,92.86545172547498,93.05932531989143,80.1473439317565,42.76851492826677,60.64366033346258,68.7088018611865,41.91547111283443,50.52345870492439,38.58084528887166,66.1108956960062,69.09654905001939,68.08840635905389,59.09267157813106,54.98255137650252
|
||||
O=C([O-])c1cc(Cl)ccc1O,171.559,0.40909999999999996,3,1,4.0,0.6659017305656733,0,60.36,0.06803295910358428,0.40772207975387575,0.9391253590583801,0.044781751558184625,0.010677191708236933,0.17622296512126923,0.04921159595251083,0.04610268622636795,0.012193414382636547,0.14393983408808708,0.0018560812575742602,0.26509986221790316,0.006741659715771675,0.8156336307525635,0.9997811675071716,0.002398071298375726,0.016604518890380858,0.030902119539678096,0.0006454577727708965,0.002418032521381974,0.013941964879631997,0.004600404296070337,0.15961128994822502,0.00588536481373012,0.020079241879284383,0.0011908648128155618,0.01229314785450697,0.006715088477358222,0.0030212310841307042,0.46979794204235076,0.0017978325486183167,-4.726626711851099,59.51715680279007,16.130401322050375,-3.9188841555802747,-9.296684924639715,2.286414948471868,0.5000348518004213,81.47206526945288,-2.360270593930109,-0.12719138291978904,12.950756107018224,27.142303218301667,31.17487398216363,36.68088406359054,63.80379992245056,69.44552151996898,22.489336952307095,38.522683210546724,25.24234199302055,24.89336952307096,86.04110120201628,50.94998061264056,16.983326870880184,56.76618844513377,53.78053509112059,31.9115936409461,27.801473439317565,16.47925552539744,21.1709965102753,67.97208220240402,9.577355564172159,73.01279565723148,80.06979449398992,19.038386971694454,39.20124079100427,53.7417603722373,12.601783637068632,12.214036448235749,4.07134548274525,49.398991857309035,17.642497091896082,17.060876308646762,16.828227995347035,25.785188057386584,47.77045366421093,29.35246219464909,22.56688639007367,54.866227219852654,1.8224117875145405,65.76192322605661,70.14346645986816,47.692904226444355,29.623885226832105,53.81930981000387,34.858472276076,34.43195036835983,58.278402481582006,62.89259402869329,35.5176424970919
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||||
O=C([O-])c1ccc(NO)cc1,152.129,-0.14880000000000043,4,2,4.0,0.5779000514530892,0,72.39,0.6897348821163177,0.32447527498006823,0.900590717792511,0.022431530896574257,0.0126893344335258,0.11595292687416077,0.05920873358845711,0.0271581307053566,0.012948091328144073,0.03970748223364353,0.0034097848751116545,0.44598484635353086,0.017839524801820515,0.827155613899231,0.982472825050354,0.009654793655499816,0.08688879534602165,0.278350942581892,0.00275140511803329,0.008210918959230184,0.1985860362648964,0.0022779074613936247,0.06255372762680053,0.004150744318030775,0.06562253087759018,0.01888839863240719,0.011028420506045222,0.02218150217086077,0.006273999204859137,0.6974620938301086,0.010035392548888921,-5.206600148967577,10.63478725331115,-7.418680281366345,-24.75201562128976,-11.334053736155166,2.0472359860117963,-0.9234372212594495,47.4306170114434,-2.074653657340129,-5.479986731656925,9.810003877471889,21.481194261341606,46.47150058162078,60.85692128732067,63.80379992245056,57.89065529274912,22.489336952307095,47.49903063202792,91.81853431562621,19.697557192710352,73.47809228383095,42.80728964715006,19.154711128344317,41.023652578518806,56.37844125630089,20.12407910042652,28.770841411399765,1.4346645986816595,24.970918960837533,85.57580457541683,17.564947654129508,74.02093834819698,37.34005428460644,46.80108569212873,84.87785963551764,86.11865063978286,24.81582008530438,30.78712679333075,79.7595967429236,37.068631252423415,10.236525785188057,13.687475765800698,35.284994183792165,67.04148894920512,45.36642109344707,43.001163241566495,31.13609926328034,75.5719271035285,8.33656455990694,36.448235750290806,23.4587049243893,19.115936409461032,5.622334238076774,33.15238464521132,21.98526560682435,13.571151609150833,20.2016285381931,67.97208220240402,7.289647150058162
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Cc1cccc(C(=O)[O-])c1O,151.141,0.0641199999999999,3,1,4.0,0.6171390489208294,0,60.36,0.12243597432971001,0.6079313933849335,0.9386591196060181,0.020099418610334395,0.004469486908055842,0.2096069023013115,0.02537453044205904,0.056102219969034195,0.00513328465167433,0.11440697610378266,0.0010998881021805572,0.1994901604950428,0.005051952856592834,0.6254012048244476,0.9995991587638855,0.0009571508577209898,0.011650551110506058,0.020602216478437185,0.0003924961143638939,0.0012662372435443103,0.010836963448673487,0.001696491421898827,0.198722393065691,0.004774556984193623,0.004358992865309119,0.0003892471373546869,0.0046153772622346875,0.0019439561059698463,0.0009548317408189178,0.3878341823816299,0.002114633354358375,-4.566641960779551,63.43574238788042,29.44341095427915,-24.798543903499713,-8.570499513219929,2.2029480319992403,-0.3370229535002813,75.54909364716437,-2.3002380937152846,2.520621490920551,9.577355564172159,24.079100426521908,31.17487398216363,36.68088406359054,63.80379992245056,62.73749515316014,22.489336952307095,38.522683210546724,38.231872818922064,38.54207056998837,86.00232648313299,41.178751454051955,8.840635905389686,64.24970918960837,44.668476153547886,36.25436215587437,17.836370686312524,12.524234199302054,18.185343156262118,58.43350135711516,8.297789841023652,60.9150833656456,74.79643272586273,10.197751066304768,28.6545172547499,47.38270647537805,9.810003877471889,7.5222954633578905,3.4509499806126405,32.76463745637844,19.852656068243505,15.005816207832492,3.8386971694455214,14.579294300116324,29.158588600232648,18.069018999612254,12.369135323768901,46.06436603334626,2.093834819697557,76.15354788677782,72.81892206281505,61.45792943001163,5.583559519193486,60.721209771229155,30.089181853431562,21.1709965102753,50.21326095385808,64.21093447072508,57.77433113609926
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C[C@@]12[C@@H]3C[C@@H](C[C@@H]31)[C@@]2(C)C(=O)[O-],165.212,0.41849999999999987,2,0,4.0,0.5645833821359272,5,40.129999999999995,0.08016446800902485,0.8372216582298279,0.9659072756767273,0.0012678788451012224,0.02312964361626655,0.29099035933613776,0.005556266545318067,0.0852719135582447,0.0016639118835882981,0.4743157386779785,0.004098348983097822,0.029573045880533756,0.003964026144240051,0.15222592204809188,0.9995846509933471,0.002313102957850788,0.03431812301278114,0.0034311594936298206,0.0026502432767301796,0.002396591971046291,0.03997662635520101,0.002919837203808129,0.9174671769142151,0.0042066979804076254,0.01552341333590448,0.00019045248991460538,0.002313391910865903,0.0004638193453502026,0.0003850290238915477,0.3687197268009186,0.006254252733197063,-4.383232223512737,33.67393349474815,-17.957760599870586,3.8159819809839397,-6.215109450828249,1.67020697788616,-0.2400424026206347,57.916454709563666,-1.497035209178729,-6.247061851669121,11.865063978286157,27.181077937184956,16.38231872818922,11.768127181077936,63.80379992245056,56.41721597518418,83.96665374176037,22.450562233423806,28.6545172547499,59.71306708026367,94.4552151996898,12.950756107018224,26.948429623885225,76.96781698332687,23.575029081039162,44.97867390461419,9.305932531989143,49.05001938735944,26.172935246219463,12.563008918185343,7.018224117875145,27.723924001550987,74.6025591314463,18.650639782861575,62.77626987204343,20.395502132609536,24.505622334238076,12.175261729352462,19.077161690577743,41.139976735168666,70.80263668088406,13.803799922450562,13.920124079100425,9.654905001938737,18.534315626211708,8.103916246607213,7.173322993408298,43.9705312136487,5.69988367584335,87.78596355176424,47.49903063202792,10.236525785188057,44.280728964715,81.34936021713843,9.577355564172159,22.60566110895696,29.623885226832105,76.34742148119426,5.5060100814269095
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COc1cc([C@@H](O)C(=O)[O-])ccc1O,197.166,-0.8159000000000005,5,2,4.0,0.6605936538938301,1,89.82000000000001,0.09737733192741871,0.5334704220294952,0.7375792741775513,0.0010118219535797835,0.0019564683127100578,0.23825643956661224,0.001388052583206445,0.030015223659574986,0.0005056282196164829,0.1627453312277794,0.0005379103973609745,0.06311845928430557,0.007142438855953515,0.25605975091457367,0.9923112750053406,0.005223467317409814,0.03147169323638081,0.00414586931001395,0.0004778101938427426,0.0020519927551504225,0.011151970177888871,0.001704659391543828,0.041558238491415975,0.010276997729670256,0.00765890134498477,0.0005120628422446317,0.0018037978210486473,0.00020358965921332128,0.002405955412541516,0.22741215229034423,0.0019408585852943362,-5.88394401574977,13.31647814532873,-28.212698112034627,4.737392575644959,-14.493296639360574,1.5774268206836015,-2.275282860065867,52.15080502376274,-1.1019091426928835,4.1273743909438885,16.983326870880184,16.711903838697168,59.1120589375727,60.85692128732067,63.80379992245056,68.67002714230321,54.80806514152772,60.52733617681272,32.80341217526173,32.76463745637844,41.644048080651416,11.20589375727026,4.187669639395114,69.17409848778595,10.97324544397053,22.489336952307095,4.342768514928267,18.99961225281117,14.85071733229934,25.048468398604108,9.887553315238463,37.068631252423415,44.048080651415276,32.68708801861187,60.48856145792943,22.954633578906552,10.701822411787514,10.546723536254362,3.4897246994959286,32.919736331911594,7.677394338891043,23.342380767739435,7.212097712291586,16.595579682047305,15.70376114773168,4.575416828227995,20.550601008142692,24.62194649088794,1.9387359441644048,14.269096549050019,25.86273749515316,4.381543233811555,46.14191547111283,11.554866227219852,7.832493214424195,3.4121752617293524,24.00155098875533,81.7371074059713,68.86390073671966
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Cc1ccc(O)c(C(=O)[O-])c1,151.141,0.0641199999999999,3,1,4.0,0.6171390489208294,0,60.36,0.152719247341156,0.5175055384635925,0.9414052248001099,0.06184114068746567,0.010150318499654531,0.20219601616263388,0.04145994894206524,0.07992993518710137,0.008418245939537883,0.09291674867272377,0.0026905899809207766,0.24580553248524667,0.006523095932789147,0.644853001832962,0.9994507193565368,0.0010903478527325206,0.014353090897202492,0.028533893637359142,0.0004261596011929214,0.0018990805023349822,0.024431321397423746,0.0018417689483612777,0.19521868079900742,0.007429769216105342,0.005557079240679741,0.0008720783051103353,0.004809487937018275,0.0026851693517528476,0.0009514558711089194,0.401431143283844,0.002725078328512609,-4.670922621149694,64.70465960857587,28.406505553814156,-25.018809870593937,-9.302905157493017,1.9164751278028844,0.011124318256632825,82.70511394112465,-2.5388006722187972,3.333814662502,9.577355564172159,24.079100426521908,31.17487398216363,36.68088406359054,63.80379992245056,62.73749515316014,22.489336952307095,38.522683210546724,44.43582784024816,31.98914307871268,86.85537029856533,54.4009305932532,16.556804963164016,62.77626987204343,51.41527723924001,43.23381155486623,22.7995347033734,8.879410624272975,23.497479643272584,65.49050019387359,9.461031407522295,62.00077549437766,72.12097712291586,10.97324544397053,34.548274525009695,52.61729352462194,10.314075222954633,9.887553315238463,8.879410624272975,33.81155486622722,19.58123303606049,19.697557192710352,4.808065141527724,21.907716169057775,29.93408297789841,21.132221791392013,12.369135323768901,47.77045366421093,2.7530050407134548,69.25164792555253,73.32299340829779,60.37223730127956,5.5060100814269095,53.78053509112059,17.022101589763473,26.63823187281892,60.02326483132997,60.02326483132997,63.70686312524234
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O=C([O-])C[C@@]1(F)C=CC(=O)O1,159.09199999999998,-1.0948,4,0,4.0,0.47971041505394313,1,66.42999999999999,0.5348526567220688,0.9673569679260254,0.9080684423446655,0.00060633938992396,0.006506315423757769,0.09527148716151715,0.004215894368826412,0.011046973429620266,0.0011512394266901538,0.1328583002090454,0.0002801317918056156,0.43674379885196685,0.05673295734450221,0.9050062894821167,0.9820754289627075,0.00928068826906383,0.007282770052552223,0.00011221272288821637,0.0009282512473873794,0.001488034543581307,0.04131014160811901,0.005422103928867728,0.32172463200986384,0.008966455445624888,0.10591456517577172,0.002411117970768828,0.0038313745986670255,0.00023224543183459901,0.01815074309706688,0.8467635989189148,0.0025769169355044142,-4.50553388077457,-10.636998383962741,2.3527541305037887,-30.18378635072969,-7.7276907461894435,2.5407766822705975,-2.1485680527699103,62.47044093593216,-0.03489633648714605,5.280770394558614,10.934470725087243,14.928266770065918,46.47150058162078,11.768127181077936,63.80379992245056,44.048080651415276,54.80806514152772,43.73788290034897,84.95540907328422,81.19426134160527,76.07599844901124,8.530438154323381,11.981388134936022,34.16052733617681,20.899573478092282,5.428460643660333,7.5222954633578905,14.773167894532765,12.175261729352462,84.91663435440093,39.31756494765413,81.89220628150446,37.22373012795657,45.75416828227995,19.038386971694454,1.6285381930981,14.967041488949205,8.065141527723924,20.240403257076387,51.49282667700659,26.25048468398604,21.36487010469174,46.06436603334626,34.664598681659555,25.51376502520357,5.118262892594029,47.2276075998449,88.75533152384645,2.481582008530438,80.1473439317565,9.577355564172159,31.32997285769678,3.295851105079488,68.94145017448623,50.91120589375727,4.303993796044979,33.927879022877086,92.05118262892594,76.30864676231097
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OC[C@H](O)[C@@H](O)Cc1c[nH]c2ccccc12,221.25600000000003,0.4244999999999997,3,4,4.0,0.6042457789082224,2,76.47999999999999,0.1677631802856922,0.718106746673584,0.7422813296318054,0.1228119045495987,0.02582560572773218,0.16230359971523284,0.007090597553178668,0.20201984867453576,0.007464606082066894,0.15602139979600907,0.0024204216548241674,0.08917526453733444,0.04324357639998198,0.2866572141647339,0.9984647989273071,0.012421615980565548,0.009833020949736237,0.16211618408560752,0.009487651567906142,0.012825275212526322,0.03528390899300575,0.003743335069157183,0.34022921323776245,0.020033100619912148,0.027796851843595503,0.0015041467850096524,0.017251607589423658,0.030692899972200392,0.015702192205935717,0.43106639981269834,0.05490997657179832,-5.316745166570399,32.1926239666726,-21.280708073093464,29.942963593629038,-17.15204460939571,2.451576825720931,0.7524267148202055,61.71338790119032,-1.9937662928248137,12.365300223182537,20.93834819697557,27.21985265606824,31.17487398216363,86.02171384257464,63.80379992245056,61.07018224117875,68.86390073671966,51.10507948817371,46.99495928654517,47.96432725862737,41.95424583171772,63.125242341993015,28.344319503683597,53.54788677782086,25.940286932919737,66.18844513377277,21.442419542458317,17.991469561845676,22.915858860023263,34.27685149282668,33.19115936409461,39.20124079100427,61.341605273361765,54.28460643660333,24.583171772004654,78.59635517642496,37.611477316789454,41.95424583171772,15.393563396665375,45.21132221791392,27.21985265606824,31.9115936409461,20.511826289259403,28.848390849166343,54.827452500969365,47.77045366421093,45.05622334238077,50.91120589375727,22.721985265606826,30.78712679333075,46.14191547111283,8.297789841023652,75.72702597906165,4.730515703761148,44.78480031019775,37.96044978673905,32.99728576967817,69.63939511438542,94.18379216750678
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||||
Cc1nc(C(=O)[O-])sc1CCOP(=O)([O-])[O-],264.17499999999995,-1.7971799999999987,8,0,4.0,0.5741790535957748,0,125.44,0.2528591424226761,0.7762463927268982,0.9380086064338684,0.006024310132488608,0.023452617367729543,0.14270044192671777,0.0036571807460859416,0.023461592942476274,0.024343500519171356,0.1304961308836937,0.00013455218377202982,0.09735892489552497,0.002307449682848528,0.8525970935821533,0.9696491241455079,0.003216328122653067,0.010318072326481343,0.03999803699553013,0.003087117000541184,0.0034347142325714232,0.2567106932401657,0.0005824507359648123,0.3107601396739483,0.004595876601524651,0.012736632721498609,0.0008301960675453302,0.0005734087826567702,0.001242887011721905,0.0011004406318534166,0.37583228945732117,0.002586299373069778,-5.123035506451226,19.32694084551145,-12.602596936081756,-12.960598018500955,-10.634896933702807,2.684583028298447,-0.6584660449629169,55.14547109760342,-1.5424442433229757,10.58985706562378,30.670802636680882,11.089569600620395,82.35750290810391,11.768127181077936,63.80379992245056,57.50290810391625,22.489336952307095,79.72082202404033,60.721209771229155,53.625436215587435,85.92477704536643,27.607599844901124,26.987204342768514,48.856145792942996,19.5424583171772,17.29352462194649,38.69716944552152,14.579294300116324,9.7712291585886,36.487010469174095,5.234587049243893,76.42497091896084,33.34625823962776,23.924001550988756,25.823962776269873,57.3090345094998,26.134160527336178,16.285381930981,85.3043815432338,20.279177975959673,26.09538580845289,14.734393175649476,12.175261729352462,21.442419542458317,6.630476929042264,14.424195424583171,13.144629701434663,44.59092671578131,2.520356727413726,41.217526172935244,32.18301667312912,14.424195424583171,15.354788677782086,40.28693291973633,60.64366033346258,16.634354400930594,27.103528499418378,75.80457541682823,92.08995734780923
|
||||
Cc1cccc(C(=O)[O-])c1,135.142,0.35851999999999995,2,0,4.0,0.557361788346881,0,40.129999999999995,0.03400176763534546,0.81854647397995,0.9841745972633362,0.021229030936956404,0.013250170275568962,0.24692827016115187,0.015828635171055795,0.03356524743139744,0.0013707735401112587,0.045375348441302775,0.000363996540181688,0.2830573245882988,0.0018599503790028393,0.8279861330986023,0.9997386693954468,0.0003809169695159653,0.014833838120102883,0.0023914741934277116,7.161537105275784e-05,0.0002811391546856612,0.025953158177435397,0.0006048235867638141,0.5701696097850799,0.004064893233589828,0.0007755052734864876,0.000266645504598273,0.0006966595014091581,0.0002397758620645618,7.368826836682275e-05,0.330709308385849,0.0010646718961652367,-4.311638485016834,47.494235339268876,40.44165285412249,-33.6730023806958,-6.708560373192467,1.58449311600266,0.051397333775351314,76.688489696518,-2.052811950790892,1.1048458784402737,7.1345482745250095,26.793330748352073,16.38231872818922,11.768127181077936,63.80379992245056,55.409073284218685,22.489336952307095,22.450562233423806,13.765025203567273,57.61923226056611,98.91430787126794,42.03179526948429,19.775106630476927,70.95773555641722,36.952307095773556,24.738270647537803,8.33656455990694,2.055060100814269,13.493602171384257,70.41488949205117,4.6917409848778595,74.17603722373012,78.09228383094222,5.195812330360605,35.59519193485847,16.86700271423032,3.993796044978674,2.481582008530438,9.7712291585886,20.628150445909267,37.34005428460644,13.532376890267546,0.81426909654905,11.981388134936022,7.677394338891043,5.350911205893757,2.9468786351298952,38.813493602171384,1.1632415664986429,90.8879410624273,60.33346258239628,71.07405971306707,2.481582008530438,77.66576192322606,7.871267933307483,27.413726250484682,51.803024428072895,68.55370298565336,45.98681659557968
|
||||
Cc1ccccc1C(=O)[O-],135.142,0.35851999999999995,2,0,4.0,0.557361788346881,0,40.129999999999995,0.12206099331378936,0.8669743299484253,0.9842279076576232,0.006137885118369013,0.0061375773278996345,0.22518926858901978,0.010017543938010931,0.025143985636532307,0.0011384109500795602,0.05390386693179607,0.00013749585159530397,0.31741140931844714,0.0019240258436184377,0.7899105668067932,0.9996094703674316,0.00033493961236672474,0.008930180221796036,0.002056083187926561,8.084648579824716e-05,0.00020518083692877553,0.01641106531023979,0.0005271824142255354,0.5357985228300095,0.0033272106084041297,0.0005742724097217433,0.0002249539373224252,0.0005812271236209198,0.00014209804503479974,7.739474322079331e-05,0.3358582854270935,0.001086543354904279,-4.243460663866156,38.83793905207843,36.03977050497356,-31.49964769644535,-6.580189125362824,1.801299558723142,-0.38773774383115667,73.12544810164579,-1.8348946677888773,1.8717000786920295,7.1345482745250095,26.793330748352073,16.38231872818922,11.768127181077936,63.80379992245056,55.409073284218685,22.489336952307095,22.450562233423806,38.193098100038775,63.125242341993015,98.91430787126794,27.91779759596743,11.632415664986429,66.80884063590538,30.050407134548273,18.37921675067856,7.483520744474602,2.9468786351298952,9.810003877471889,74.21481194261341,4.769290422644436,70.6863125242342,74.99030632027917,4.924389298177588,22.721985265606826,15.548662272198527,4.226444358278402,1.9775106630476929,5.0794881737107405,19.464908879410622,35.789065529274914,11.942613416052733,0.5816207832493214,10.77937184955409,6.669251647925552,3.4897246994959286,3.0632027917797595,39.55021326095385,1.1632415664986429,93.52462194649088,52.65606824350523,67.31291198138814,3.0632027917797595,78.86777820860799,12.718107793718495,20.822024040325708,47.26638231872819,71.73322993408297,52.92749127568825
|
||||
N#Cc1c[nH]c2nc(N)[nH]c(=O)c12,175.15099999999998,-0.29492,4,3,4.0,0.5100682413167861,0,111.35,0.5652593731880188,0.3168600514531136,0.8626626849174499,0.22777188271284105,0.009816380986012518,0.07735714260488749,0.03858447512611747,0.051552923396229744,0.014213944412767887,0.22118200957775117,0.04064409229904413,0.16828213036060333,0.25078677758574486,0.9657364368438721,0.9983583331108093,0.06346555948257446,0.07654746845364571,0.5691521346569062,0.05098681002855301,0.05872012879699469,0.09132309406995773,0.0028022438753396274,0.3155770868062973,0.014862628001719714,0.15301768332719803,0.0491581317037344,0.013658586889505386,0.29387720078229906,0.24056353867053987,0.5987224519252777,0.198333640396595,-5.378889808699609,-0.2184714756698881,-21.01553722352364,21.76987176933592,-19.130681294142214,2.1301482956875626,0.06079919654736114,75.92576763717925,-3.8139692003583248,-0.7171172315137276,13.338503295851105,19.968980224893368,46.47150058162078,77.25862737495153,63.80379992245056,48.11942613416053,22.489336952307095,73.74951531601396,86.3125242341993,19.34858472276076,63.08646762310973,72.004652966266,16.013958898797984,27.956572314850717,50.32958511050795,34.35440093059325,30.089181853431562,25.785188057386584,44.6297014346646,52.7723924001551,72.08220240403257,93.36952307095774,60.566110895696006,87.04924389298178,82.90034897246994,94.22256688639007,61.186506397828616,79.68204730515704,51.37650252035672,40.558355951919346,26.134160527336178,28.227995347033733,54.47848003101977,80.1085692128732,49.74796432725863,77.70453664210935,87.97983714618069,66.38231872818922,42.380767739433885,27.84024815820085,14.928266770065918,8.414113997673518,68.7088018611865,2.869329197363319,26.366808840635905,27.646374563784413,50.52345870492439,35.284994183792165,30.32183016673129
|
||||
Cc1cc(O)cc(C(=O)[O-])c1O,167.14,-0.23028000000000015,4,2,4.0,0.5659060199365232,0,80.59,0.2606646090745926,0.1880340576171875,0.8441836476325989,0.07847427427768708,0.012590640783309936,0.10550242811441421,0.11755316853523254,0.04979191534221172,0.015108612296171487,0.13739796727895737,0.0372471665032208,0.19592975676059723,0.004496946348808706,0.6135407745838165,0.9987472295761108,0.002756748188403435,0.018415174074470998,0.1452493943274021,0.0011578327976167202,0.007928094826638699,0.032090332731604575,0.0034941108198836444,0.05171835049986839,0.006713448977097869,0.05595049373805523,0.002438523748423904,0.026349022425711154,0.02764848982915282,0.005891733011230827,0.7009973406791687,0.004657788248732686,-5.123443204067696,76.61445899428267,15.075941555395215,-19.92035908784151,-10.848111211020278,1.8269300432731908,0.1687380932711664,77.32672430128964,-1.8848841287383151,4.133439939073034,12.214036448235749,20.628150445909267,46.47150058162078,60.85692128732067,63.80379992245056,56.533540131834044,22.489336952307095,54.36215587436991,61.768127181077936,11.942613416052733,59.364094610314076,57.270259790616514,19.077161690577743,37.30127956572315,68.01085692128731,33.38503295851105,30.632027917797593,15.626211709965101,43.38891043039938,57.9682047305157,7.871267933307483,60.52733617681272,63.5129895308259,21.519968980224892,42.3419930205506,77.00659170221016,16.556804963164016,30.011632415664984,13.726250484683986,44.048080651415276,8.918185343156262,18.573090345094997,32.570763861962,34.78092283830942,62.93136874757658,45.98681659557968,30.16673129119814,75.95967429236138,4.459092671578131,41.139976735168666,80.88406359053897,46.68476153547887,8.33656455990694,37.99922450562234,13.571151609150833,29.585110507948816,52.7723924001551,71.07405971306707,68.98022489336952
|
||||
C[N+](C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(=O)[O-],245.30399999999997,-0.6579999999999993,5,2,4.0,0.5309168937443187,1,89.03999999999999,0.03441059123724699,0.15503787845373154,0.5662423849105835,2.4784994548099348e-05,0.0004308849533117609,0.1842159554362297,9.156848091151915e-05,0.025562571361660957,0.00033775170231820084,0.29234654307365415,2.1117816140758804e-05,0.05234716534614563,0.00040044673150987367,0.06527738720178604,0.03596215397119522,0.000885508542705793,0.004577876743860542,0.0014341099187731743,0.00010295405663782731,0.002262506168335676,0.04821638576686382,6.60361518839636e-05,0.027669941540807486,0.0002510406950023025,0.004847527586389333,9.573884817655198e-05,0.0003979934088420123,4.0066280325845584e-05,0.00020083908257220173,0.6579518496990204,0.0035498750861734153,-5.9407101196558685,-15.557953278270997,-26.911204380274285,-34.93108036906586,-17.076525590474283,1.7553333884344215,-3.794418165231524,23.91225795748732,-0.8572661452566506,3.1111397690378633,25.940286932919737,17.448623497479645,59.1120589375727,60.85692128732067,63.80379992245056,51.143854207057,54.80806514152772,60.02326483132997,13.84257464133385,9.848778596355176,22.99340829778984,0.8918185343156262,1.3183404420317952,58.74369910818147,2.1326095385808452,18.72818922062815,3.4509499806126405,31.717720046529664,6.048856145792943,21.093447072508724,1.9387359441644048,14.695618456766187,4.497867390461419,9.7712291585886,12.524234199302054,12.214036448235749,4.769290422644436,11.554866227219852,25.24234199302055,7.677394338891043,5.389685924777045,0.7754943776657619,4.187669639395114,6.979449398991857,5.389685924777045,1.5122140364482357,5.001938735944164,71.9658782473827,3.4121752617293524,13.299728576967816,7.5610701822411785,5.040713454827452,2.2101589763474214,4.963164017060876,11.787514540519581,0.34897246994959286,7.056998836758433,85.34315626211709,61.845676618844514
|
||||
COc1ccc(C[C@@H](C)[NH3+])cc1,166.244,0.8680999999999999,1,1,4.0,0.7103526262918423,1,36.870000000000005,0.04632040001451969,0.6324362635612488,0.7870346546173096,0.30301767513155936,0.049143532011657956,0.13147304207086563,0.0017375911760609598,0.7669176697731018,0.6245744526386261,0.3383497655391693,0.05208069803193212,0.060817158222198485,0.0003405932235182263,0.00825977122876793,0.9925809264183044,0.00016195828720810823,0.006104351836256683,0.012103053368628025,0.003168894167174585,0.004643531667534262,0.09892701953649521,7.674213816244446e-05,0.91066415309906,0.0029549516970291735,0.005357130244374275,0.000192509882072045,0.0016434888777439483,0.002174960426054895,0.00011328325122121896,0.7626166701316833,0.2981237888336182,-4.234914847193804,73.13267111669045,27.62207125602921,-18.55702149045518,-6.900812830403277,2.1758404437348315,0.5683550343097578,47.21012883538505,-0.9574475215103707,-6.807508855004111,12.175261729352462,31.36874757658007,6.649864288483908,36.68088406359054,63.80379992245056,76.46374563784413,54.80806514152772,18.8832880961613,18.417991469561844,40.558355951919346,48.73982163629314,76.15354788677782,37.80535091120589,45.21132221791392,12.679333074835206,95.88987979837145,88.83288096161303,35.59519193485847,47.46025591314463,23.962776269872045,1.667312911981388,2.5979061651803024,44.55215199689802,2.520356727413726,16.09150833656456,38.07677394338891,26.289259402869327,21.209771229158587,55.06010081426909,8.103916246607213,68.98022489336952,10.663047692904225,4.575416828227995,9.654905001938737,14.928266770065918,18.92206281504459,3.644823575029081,80.61264055835595,50.717332299340825,93.87359441644048,79.06165180302443,59.86816595579682,9.18960837533928,75.99844901124467,28.6545172547499,35.55641721597518,20.08530438154323,84.02481582008531,4.614191547111283
|
||||
Nc1cc(C(=O)[O-])ccc1O,152.129,-0.6621000000000004,4,2,4.0,0.4127367486568201,0,86.38000000000001,0.7787711262702942,0.18296931236982344,0.702709186077118,0.04236242491751909,0.02089622113853693,0.040099164471030235,0.114494289457798,0.023920726869255303,0.024622207134962083,0.09885768592357635,0.07123856917023659,0.27607629746198653,0.006916688522323966,0.6171733438968658,0.9982271075248719,0.005846004677005112,0.04559292681515217,0.6137376308441163,0.0060468912590295075,0.025134000554680826,0.12027218341827392,0.0027228915016166864,0.041920830681920054,0.005828696954995394,0.22902539670467376,0.014882123097777367,0.022388231940567493,0.10440177544951439,0.009323080256581306,0.8441774129867554,0.023929291963577272,-5.620809271173364,62.16584952724588,-14.013426032018833,-16.979042022450184,-13.262710032795662,1.3683414127748799,-0.04992123498322396,55.78591049046683,-2.016885015380711,-1.9110970170974428,9.810003877471889,17.409848778596356,46.47150058162078,60.85692128732067,63.80379992245056,35.20744474602559,22.489336952307095,58.43350135711516,94.30011632415665,11.748739821636292,36.91353237689027,50.17448623497479,25.51376502520357,14.695618456766187,67.50678557580457,17.75882124854595,39.00736719658782,10.120201628538194,51.182628925940286,69.48429623885227,9.810003877471889,60.682435052345866,59.519193485847225,35.284994183792165,70.49243892981775,95.1143854207057,32.68708801861187,59.9457153935634,63.43544009305933,39.89918573090345,7.754943776657619,16.90577743311361,64.55990694067468,62.89259402869329,59.2865451725475,64.21093447072508,36.64210934470725,88.56145792943,15.238464521132222,20.2016285381931,71.84955409073284,12.911981388134937,10.624272974020938,18.456766188445133,4.381543233811555,25.319891430787127,27.607599844901124,69.13532376890268,21.907716169057775
|
||||
N#CCc1c[nH]c2ccccc12,156.188,2.23398,1,1,4.0,0.6752413293453398,0,39.58,0.32454743683338166,0.9695771694183349,0.8519913673400878,0.9381453633308411,0.25246821716427803,0.23839636743068696,0.037250911071896556,0.6508857488632203,0.13613706082105637,0.5064896762371063,0.32256549745798113,0.06880315802991391,0.05816920213401318,0.6644801497459412,0.9999829769134522,0.014761417359113693,0.010131058748811483,0.5601523339748382,0.0378462728112936,0.018228115700185298,0.021550472639501096,0.009628652408719063,0.9414786219596862,0.04035722948610783,0.02998395748436451,0.01700821528211236,0.03868199177086353,0.04443138912320137,0.06952757760882378,0.619923186302185,0.344789145886898,-4.391556887306703,51.24067189375334,32.12041756483214,12.025591766284318,-9.070894821634715,2.3415121333786595,2.0824666758945765,83.33236558893682,-2.474448484319357,1.8231716086018863,10.39162466072121,49.01124466847615,6.649864288483908,36.68088406359054,63.80379992245056,70.88018611865064,22.489336952307095,22.21791392012408,68.82512601783637,81.89220628150446,61.03140752229546,96.62659945715393,68.90267545560295,69.17409848778595,49.78673904614192,92.28383094222566,67.58433501357115,51.803024428072895,73.2842186894145,27.413726250484682,39.976735168670025,63.08646762310973,95.03683598293912,58.58860023264831,25.43621558743699,93.95114385420706,56.22334238076774,50.67855758045754,7.599844901124467,60.566110895696006,77.00659170221016,39.62776269872043,21.32609538580845,65.29662659945716,70.33734005428461,52.57851880573865,70.33734005428461,68.28227995347034,54.43970531213648,87.35944164404808,63.24156649864288,63.39666537417604,57.696781698332686,56.068243505234584,38.231872818922064,61.806901899961225,60.87630864676231,61.186506397828616,52.50096936797208
|
||||
Cc1ncc(C(=O)[O-])c(C(=O)[O-])c1O,195.12999999999997,-2.17738,6,1,4.0,0.5735826947394755,0,113.38000000000001,0.285599285364151,0.3339007318019867,0.9513041257858277,0.0015079500677529722,0.0009941510972566903,0.10079991705715656,0.006277777987997979,0.008930600993335248,0.001094595092581585,0.058337831497192384,0.00045089269005984536,0.16442182213068007,0.007511591538786888,0.8461161255836487,0.9883746027946472,0.0019730878440896047,0.005487753613851965,0.012146859522908926,0.00022575183247681708,0.0008078034239588306,0.013321153726428748,0.0001858898884165683,0.038775491341948506,0.002894703741185367,0.0047027648310177025,0.0002814876141201239,0.002153540565632284,0.0008218757087888662,0.0009460967179620638,0.5203054130077363,0.0009516562335193157,-5.033283077571701,-25.01180684399438,-18.872627098897766,-17.261038585624906,-12.687597561949156,1.8331067660730476,-2.997405356473036,60.90666540862164,-1.9630286681556197,5.7843706732796765,16.750678557580457,10.275300504071346,69.5036835982939,36.68088406359054,63.80379992245056,57.38658394726638,22.489336952307095,74.95153160139589,64.67623109732455,20.317952694842962,89.91857309034509,14.191547111283443,2.2489336952307095,35.71151609150834,24.81582008530438,3.4121752617293524,7.250872431174874,3.4897246994959286,14.385420705699882,52.15199689802249,10.003877471888329,75.76580069794494,40.558355951919346,16.595579682047305,14.6568437378829,38.231872818922064,7.483520744474602,5.583559519193486,3.8774718883288095,12.02016285381931,7.32842186894145,10.469174098487786,4.07134548274525,12.136487010469175,17.75882124854595,12.02016285381931,12.330360604885614,59.9457153935634,1.0469174098487786,46.99495928654517,4.614191547111283,9.848778596355176,10.275300504071346,22.877084141139974,13.687475765800698,1.0469174098487786,32.299340829778984,69.98836758433501,79.139201240791
|
||||
Cc1cc(O)cc(O)c1C(=O)[O-],167.13999999999996,-0.23028000000000015,4,2,4.0,0.6049492249304258,0,80.59,0.16823022663593293,0.19167471528053284,0.7994444608688355,0.08671546429395675,0.012870491296052933,0.12601518556475638,0.11352852135896682,0.06971718929708004,0.012315480597317218,0.15674588978290557,0.011854391358792783,0.201349189132452,0.006437663128599525,0.4863947629928589,0.9981617450714111,0.002423338079825044,0.016670313756912948,0.10810191407799721,0.0013734698004554957,0.008710750238969922,0.03658066391944885,0.0037954064551740884,0.06242751777172088,0.006361766997724771,0.03569454234093428,0.0016511733178049327,0.02045795787125826,0.02726235594600439,0.005477928603067994,0.7112651944160462,0.0047597834840416905,-5.095037073076299,65.0981747813913,15.222162526199401,-19.275131987324833,-10.63297979454953,1.711599491722445,0.014704926077560288,81.12842144684298,-1.9163425414209847,5.008526890266654,12.214036448235749,20.628150445909267,46.47150058162078,60.85692128732067,63.80379992245056,61.14773167894533,22.489336952307095,54.36215587436991,47.150058162078324,12.175261729352462,50.87243117487398,58.39472663823187,19.271035284994184,43.466459868165956,67.429236138038,40.558355951919346,27.956572314850717,18.030244280728965,34.044203179526946,58.86002326483133,9.422256688639006,53.12136487010469,59.13144629701434,19.154711128344317,39.395114385420705,72.89647150058161,17.913920124079098,32.37689026754556,16.47925552539744,45.52151996898022,10.197751066304768,17.836370686312524,24.62194649088794,30.050407134548273,57.6580069794494,45.71539356339667,29.391236913532374,77.04536642109345,4.536642109344707,42.923613803799924,73.71074059713067,46.80108569212873,8.76308646762311,40.28693291973633,10.624272974020938,26.67700659170221,58.04575416828228,70.72508724311749,74.56378441256301
|
||||
COc1c(C)cc(C[C@H]([NH3+])C(=O)[O-])cc1O,225.24399999999997,-1.3878799999999982,4,2,4.0,0.6590195673582183,1,97.23,0.026936352998018265,0.2629385769367218,0.7249687910079956,0.01339151719585061,0.010532018000958487,0.2488458663225174,0.0032258349237963557,0.17051796093583108,0.004469757928745821,0.4972704589366913,0.009612580388784408,0.033562831953167914,0.00012752390866808128,0.07894586734473705,0.9590669631958008,0.0015207439166260884,0.008712992304936051,0.02252085767686367,0.0022514732670970263,0.009941938146948815,0.03890033457428217,0.003362142271362245,0.2437773548066616,0.003992524556815624,0.008258801698684693,0.00046725604042876514,0.0033617668668739498,0.0004206468118354678,0.0009465761482715607,0.45408283472061156,0.005548707535490393,-5.315768056606489,63.83358177870521,7.938728752213353,-24.343496027659356,-12.295481899698785,1.7124163719585728,-1.848028838296371,61.83929265429357,-1.6345130109353374,-1.6140291933468078,21.55874369910818,13.105854982551376,46.47150058162078,60.85692128732067,63.80379992245056,68.3986041101202,54.80806514152772,65.60682435052345,10.77937184955409,16.362931368747574,39.78286157425359,36.64210934470725,16.86700271423032,71.19038386971694,17.952694842962387,62.27219852656068,16.789453276463746,50.87243117487398,32.06669251647926,14.191547111283443,0.6979449398991857,17.215975184179914,31.562621170996508,14.03644823575029,22.295463357890654,49.16634354400931,22.644435827840248,36.06048856145793,18.14656843737883,43.54400930593253,23.226056611089568,13.377278014734394,7.793718495540907,15.858860023264832,23.730127956572314,7.638619620007755,12.330360604885614,53.23768902675455,5.157037611477317,30.903450949980613,72.9352462194649,38.154323381155486,5.738658394726638,25.63008918185343,10.663047692904225,6.087630864676231,33.11360992632803,74.83520744474602,24.19542458317177
|
||||
C1=Cc2ccccc2CN1,131.17799999999997,1.7605,1,1,4.0,0.5653737098715342,0,12.03,0.5756859719753266,0.9906555652618408,0.8975528120994568,0.8699566483497619,0.3845105767250061,0.12880355790257453,0.008003509091213345,0.430210542678833,0.44955683350563047,0.23120227754116057,0.13700331151485443,0.047918114066123965,0.025661318190395833,0.3547273248434067,0.9999853372573853,0.002597190928645432,0.01401114445179701,0.2969298154115677,0.005863342247903347,0.0026697850320488215,0.05990519672632218,0.0010035961677203886,0.9317508816719056,0.020935549098066986,0.03156915530562401,0.0022364070056937633,0.016176438378170132,0.010418142401613295,0.003128262524842285,0.8841782927513122,0.17943494617938996,-4.548038060203699,43.136278034683144,22.117365995501274,-18.161091210248376,-6.584315728336415,2.4694067719238695,1.4361785186400913,61.78859444101503,-1.4411831099440364,0.6264368899512187,6.591702210158976,41.87669639395114,6.649864288483908,36.68088406359054,63.80379992245056,56.494765412950755,22.489336952307095,6.417215975184179,86.85537029856533,91.93485847227608,72.43117487398216,94.02869329197362,77.66576192322606,44.43582784024816,27.530050407134546,82.3962776269872,84.41256300891818,26.67700659170221,59.67429236138038,19.5424583171772,23.03218301667313,43.93175649476541,95.69600620395502,20.2016285381931,33.69523070957735,87.01046917409849,32.45443970531213,13.416052733617681,32.919736331911594,25.86273749515316,74.02093834819698,32.221791392012406,22.1403644823575,33.927879022877086,53.586661496704146,33.81155486622722,23.03218301667313,92.01240791004265,40.24815820085304,77.16169057774331,56.30089181853431,55.13765025203567,9.732454439705311,78.86777820860799,45.5990694067468,49.515316013958895,33.07483520744474,77.16169057774331,42.14811942613416
|
||||
O=C1C=C[C@@H]([C@@H](F)C(=O)[O-])O1,159.09199999999998,-1.4440000000000002,4,0,4.0,0.46240741592235085,2,66.43,0.405140782892704,0.9779009342193603,0.8546500682830811,0.0012244710116647184,0.013362105377018452,0.12487248927354813,0.0034605924272909762,0.015285911271348596,0.005233252514153719,0.12828026860952377,0.00038197222238522954,0.21079514920711517,0.0794871598482132,0.8708025932312011,0.9724124908447266,0.011697838641703128,0.013546864641830325,0.00023674588883295655,0.0006903148780111224,0.0016382877831347287,0.06506998762488365,0.0034675083821639418,0.27260031588375566,0.009973453963175416,0.20671073272824286,0.005013024437357671,0.0029214019887149334,0.0002207578712841496,0.020168835553340612,0.7745029330253601,0.0018485697568394245,-4.735979135802289,-10.260931030492918,-7.190987369365056,-29.034569150779788,-7.796575549306584,2.896682487340804,-2.045457809369684,60.50287275871098,-0.2402164274934587,2.782322451783773,10.934470725087243,12.640558355951919,46.47150058162078,11.768127181077936,63.80379992245056,42.419542458317174,68.86390073671966,43.796044978673905,76.65761923226056,84.87785963551764,61.49670414889492,12.679333074835206,19.852656068243505,43.039937960449784,18.92206281504459,9.538580845288871,17.991469561845676,14.269096549050019,13.765025203567273,59.984490112446686,46.06436603334626,78.20860798759209,34.044203179526946,52.50096936797208,32.53198914307871,2.9468786351298952,12.989530825901511,8.685537029856533,36.02171384257464,44.00930593253199,24.389298177588213,22.877084141139974,62.23342380767739,45.52151996898022,21.79139201240791,4.8856145792943,49.12756882512602,81.19426134160527,1.8999612252811167,65.41295075610702,9.693679720822024,19.193485847227606,3.8386971694455214,68.28227995347034,73.47809228383095,4.808065141527724,32.02791779759597,90.65529274912757,59.2865451725475
|
||||
O=C([O-])c1c(O)cccc1O,153.11299999999997,-0.5387,4,2,4.0,0.5674099746153521,0,80.59,0.19618758410215378,0.2649013578891754,0.787667191028595,0.02816572170704603,0.005880994629114867,0.1189824528992176,0.04867896242067218,0.040475919097661975,0.009268938563764095,0.07867018431425095,0.0019037412363104521,0.21132031306624413,0.038940319698303937,0.5473953485488892,0.9900276184082031,0.003494446584954858,0.018063986860215663,0.04072829224169254,0.0007910628279205412,0.005238776293117553,0.028838744014501573,0.0019324962835526095,0.0315055912360549,0.007159912865608931,0.02215297631919384,0.0015582953579723834,0.0074470221996307375,0.0074180101975798605,0.0026969077298417687,0.5256344616413117,0.003470749082043767,-5.1504028630103615,23.237434858138535,1.2196982268228544,-10.442431075000608,-11.215465672739123,1.9131558344567572,-0.7402696103574465,73.49734678087366,-1.8834549767861777,4.635565367331519,10.081426909654905,18.37921675067856,46.47150058162078,60.85692128732067,63.80379992245056,56.649864288483904,22.489336952307095,54.36215587436991,51.337727801473434,16.47925552539744,48.778596355176425,45.288871655680495,11.012020162853819,41.682822799534705,53.509112058937575,29.003489724699495,24.156649864288482,6.475378053509112,21.287320666925165,60.100814269096546,31.446297014346644,56.57231485071733,41.837921675067854,25.47499030632028,41.60527336176813,57.77433113609926,13.920124079100425,22.954633578906552,11.554866227219852,34.47072508724312,6.165180302442807,19.426134160527337,17.836370686312524,29.27491275688251,38.65839472663823,30.399379604497867,21.636293136874755,60.44978673904614,3.295851105079488,39.58898797983714,35.98293912369135,29.9728576967817,18.8832880961613,34.121752617293524,16.86700271423032,15.626211709965101,47.731678945327644,71.11283443195036,72.43117487398216
|
||||
Nc1ccccc1C(=O)[O-],136.13,-0.36770000000000014,3,1,4.0,0.5355504482337935,0,66.15,0.2981720343232155,0.8006983160972595,0.9366628050804138,0.014664231427013874,0.008854889776557684,0.1154099628329277,0.07157149277627468,0.028465861827135085,0.005864596413448453,0.04614756982773542,0.0026975682587362824,0.31791524291038514,0.019531673938035964,0.7888689398765564,0.9989101767539978,0.0026293992195860483,0.025706063583493234,0.11315423175692559,0.0015589433372952045,0.001092167547903955,0.03485666085034609,0.0016443908301880584,0.09670126885175705,0.0057029931107535955,0.007797471340745687,0.0011554238008102402,0.009241683827713131,0.00548446571920067,0.0016158932528924197,0.5133268892765045,0.00478230994194746,-4.782086996479299,19.092807380217344,-0.38200921220267503,-25.150447603518394,-10.919032791499587,1.546917127400552,-1.4294291694815129,46.6140006736937,-1.8871952228215012,-9.811628196026547,7.289647150058162,19.50368359829391,31.17487398216363,36.68088406359054,63.80379992245056,51.72547499030632,22.489336952307095,43.42768514928267,66.34354400930593,55.6804963164017,85.38193098100038,37.533927879022876,15.044590926715781,40.90732842186894,59.519193485847225,21.132221791392013,19.115936409461032,2.093834819697557,23.497479643272584,74.21481194261341,18.456766188445133,70.6863125242342,65.10275300504071,20.395502132609536,52.53974408685537,73.63319115936409,18.844513377278012,6.901899961225281,15.160915083365644,32.14424195424583,13.377278014734394,16.634354400930594,7.32842186894145,25.319891430787127,42.18689414501745,27.374951531601397,16.556804963164016,59.2865451725475,4.575416828227995,62.73749515316014,31.95036835982939,28.30554478480031,5.428460643660333,37.18495540907328,7.173322993408298,9.18960837533928,19.658782473827063,70.99651027530051,1.4346645986816595
|
||||
C=C1c2ccc(C)cc2O[C@@H]1O,162.188,1.7190199999999995,2,1,4.0,0.6289964304723509,1,29.46,0.5988876342773437,0.9238406896591187,0.9463088274002075,0.9128030419349671,0.2880391150712967,0.19913409501314164,0.051969480141997336,0.39901235699653625,0.13805642500519752,0.41696213483810424,0.12687124870717525,0.1615816116333008,0.04831840507686138,0.5863051414489746,0.9999864816665649,0.013183775916695594,0.0815253034234047,0.33663105964660645,0.02932485258206725,0.009634086675941945,0.07023620009422302,0.012264078855514527,0.9656103610992431,0.10925536938011646,0.16542986333370208,0.013866172544658184,0.021529157180339098,0.05404819250106811,0.0394696930423379,0.5458116888999939,0.17563773542642594,-4.678937085939475,41.302800366810516,24.231389894996404,-5.5971457427441464,-9.687934199583612,2.5016581196476997,1.5744573797521977,79.34146720597559,-1.6252684758976184,3.3093214597546363,11.3997673516867,41.60527336176813,16.38231872818922,36.68088406359054,63.80379992245056,64.36603334625823,54.80806514152772,14.715005816207832,87.82473827064753,70.99651027530051,88.17371074059713,95.73478092283831,71.77200465296626,62.00077549437766,54.4009305932532,80.30244280728965,67.81698332687088,43.505234587049245,58.86002326483133,51.57037611477317,35.284994183792165,58.86002326483133,96.04497867390461,55.99069406746801,83.90849166343544,88.48390849166343,52.57851880573865,35.09112058937573,39.55021326095385,63.86196200077549,85.73090345094998,52.7723924001551,56.22334238076774,61.69057774331136,58.66614967041489,55.06010081426909,61.380379992245054,62.03955021326095,39.89918573090345,68.78635129895308,54.788677782086076,56.76618844513377,26.67700659170221,49.67041488949205,48.23575029081039,52.07444746025591,55.79682047305157,74.87398216362931,63.28034121752617
|
||||
O=C1C=C[C@@H]([C@H](F)C(=O)[O-])O1,159.09199999999998,-1.4440000000000002,4,0,4.0,0.46240741592235085,2,66.43,0.4531122386455536,0.9737434625625611,0.8385254383087158,0.0015621752594597639,0.015725170075893403,0.11143575310707092,0.003911125130252912,0.01570854987949133,0.006544404663145542,0.14359294697642327,0.0003895176909281872,0.2306432768702507,0.10022025983780622,0.8457116961479187,0.9630491137504578,0.01562622217461467,0.015270505333319306,0.00029476091731339693,0.001152890280354768,0.002550696663092822,0.07309658154845237,0.0048575220629572865,0.28021063804626467,0.010385642806068063,0.2840195864439011,0.00850633088266477,0.004302827641367912,0.00029963410197524353,0.03556110439822078,0.8003180146217346,0.002243311420897953,-4.728592297377587,-9.837892173998767,-6.580801702280252,-29.29790264527535,-7.734650828216227,2.9019494523649145,-2.008843629075474,61.59735989025724,-0.2554979225241659,2.7847179113262213,10.934470725087243,12.640558355951919,46.47150058162078,11.768127181077936,63.80379992245056,42.419542458317174,68.86390073671966,43.796044978673905,79.7983714618069,83.36564559906941,58.47227607599845,14.501744862349748,21.98526560682435,39.47266382318728,20.16285381930981,10.042652190771616,20.12407910042652,16.47925552539744,13.881349360217138,63.28034121752617,51.182628925940286,75.68825126017836,32.18301667312912,60.100814269096546,36.448235750290806,3.644823575029081,16.51803024428073,12.834431950368359,41.217526172935244,50.05816207832493,24.66072120977123,23.41993020550601,69.94959286545172,53.16013958898798,28.07289647150058,6.048856145792943,59.32531989143079,83.86971694455215,2.1326095385808452,65.64559906940674,9.7712291585886,19.852656068243505,3.683598293912369,68.78635129895308,73.71074059713067,5.040713454827452,32.95851105079488,90.5389685924777,59.32531989143079
|
||||
CC(=O)c1ccc(S(=O)(=O)[O-])cc1,199.20699999999997,0.7933000000000001,4,0,4.0,0.5210419908776914,0,74.27,0.02494184486567974,0.7261051416397095,0.8539880990982056,0.007459601305890828,0.027929912076797337,0.16762076392769815,0.001182457889080979,0.03139664120972156,0.0036984911886975167,0.09048227295279503,3.701423311213148e-05,0.5881264507770538,0.002368016610853374,0.9790011405944824,0.9746064066886901,0.0028394288034178316,0.004324375698342919,0.0031824329009396022,9.372203671773605e-05,0.00013262463653518353,0.03205251367762685,4.8766106488074e-06,0.49359791576862333,0.22624074816703796,0.017520119529217483,3.2283317614201225e-05,0.00043109278412885034,0.001619626217870973,0.00018191438011854187,0.1126292422413826,0.0012849974795244635,-4.6359169935864335,15.984176141116995,18.937151747125892,53.379010770481386,-7.538508638502651,2.3867550097419277,0.4752516121757696,79.84951856673945,-1.469318266735992,2.6356815670126776,17.332299340829778,30.670802636680882,46.47150058162078,11.768127181077936,63.80379992245056,49.74796432725863,22.489336952307095,48.73982163629314,9.848778596355176,48.70104691740985,61.380379992245054,30.32183016673129,29.236138037999226,54.55602946878635,9.848778596355176,23.303606048856146,14.6568437378829,8.607987592089957,6.940674680108569,92.36138037999224,5.273361768127181,96.97557192710353,34.58704924389298,21.868941450174486,12.058937572702597,19.620007754943778,4.575416828227995,1.4734393175649476,13.726250484683986,2.9468786351298952,34.00542846064366,62.89259402869329,15.08336564559907,4.342768514928267,5.5060100814269095,16.828227995347035,4.846839860411012,7.056998836758433,1.3958898797983714,71.69445521519968,29.11981388134936,51.647925552539746,88.05738658394726,70.72508724311749,41.062427297402095,34.1993020550601,56.41721597518418,76.77394338891042,58.43350135711516
|
||||
O=C([O-])c1cccc(O)c1,137.11399999999998,-0.24430000000000013,3,1,4.0,0.5804537671854754,0,60.36,0.08424960225820541,0.42962092757225034,0.7664968132972717,0.026672831177711485,0.007250367663800716,0.16537163630127907,0.03637231066823006,0.07451632265001536,0.013394184038043022,0.09038101732730866,0.002517296624137089,0.16785184405744075,0.008189738728106022,0.5341194808483124,0.9982695937156677,0.002782490864046849,0.01863511633127928,0.03271961947903037,0.0005541175894904881,0.005405921908095479,0.04486045800149441,0.0010080674896016718,0.0943792724981904,0.00907748625613749,0.011274587269872427,0.0008514055516570807,0.006336749624460935,0.004288578918203711,0.001012220123084262,0.47026385068893434,0.003008048934862018,-5.023549190924936,79.70338274029075,16.628566247008152,-7.451305309091497,-10.70367829928414,1.7003826923295602,0.40159389629167724,69.68856787404259,-1.6461067374236635,-1.1907968455171136,7.444746025591314,20.434276851492825,31.17487398216363,36.68088406359054,63.80379992245056,58.278402481582006,22.489336952307095,38.522683210546724,29.740209383481968,26.09538580845289,45.288871655680495,44.668476153547886,13.144629701434663,54.090732842186895,49.437766576192324,41.56649864288484,29.391236913532374,8.607987592089957,23.148507173322994,52.69484296238852,10.39162466072121,55.6804963164017,59.90694067468011,21.713842574641333,42.6521907716169,54.47848003101977,11.360992632803413,23.342380767739435,22.915858860023263,25.86273749515316,13.144629701434663,21.55874369910818,11.244668476153548,21.636293136874755,35.284994183792165,24.62194649088794,12.718107793718495,54.90500193873594,2.9856533540131833,47.61535478867778,82.27995347033733,48.62349747964327,23.38115548662272,39.433889104303994,10.35284994183792,32.95851105079488,43.38891043039938,74.52500969367972,26.832105467235362
|
||||
[NH3+][C@H](COP(=O)([O-])[O-])Cc1c[nH]cn1,220.145,-2.591999999999998,5,2,4.0,0.5257404301370864,1,128.74,0.013187300832942127,0.3015473514795303,0.5284877896308899,7.67185068980325e-05,0.004153918940573931,0.03429131954908371,0.00019357735654921271,0.0520567636936903,0.026417392259463667,0.09481109865009785,0.000357336901652161,0.010062901687342673,0.0003010730890309787,0.08061634288169443,0.4896059036254883,0.0009456278901780024,0.005283620022237301,0.008470148080959916,0.00033784986899263456,0.0014207054482540116,0.23254345431923867,1.9520186596011513e-06,0.10987629585433752,0.0004347613561549224,0.0008911388758860994,8.01839638313595e-06,0.0001440392567019444,3.3881515798839244e-05,8.845932302392612e-05,0.27243446111679076,0.009790086362045258,-5.856108950051889,18.762616206443916,-40.26896221244182,-44.92198362592865,-16.432960993166745,2.623485112848093,-0.8475629869609389,14.834768152170033,-0.016699297931525782,4.845728544247519,20.78324932144242,9.577355564172159,59.1120589375727,60.85692128732067,63.80379992245056,50.36835982939124,54.80806514152772,80.22489336952307,4.808065141527724,18.37921675067856,21.054672353625435,1.8611865063978286,8.33656455990694,12.485459480418767,3.1019775106630476,34.664598681659555,39.937960449786736,9.344707250872432,13.377278014734394,3.8774718883288095,1.4734393175649476,17.448623497479645,16.711903838697168,10.197751066304768,14.113997673516867,33.19115936409461,9.15083365645599,7.754943776657619,83.714618069019,2.5979061651803024,14.695618456766187,1.4734393175649476,0.9305932531989143,2.2101589763474214,2.5591314462970143,1.4346645986816595,3.179526948429624,31.795269484296238,8.297789841023652,14.579294300116324,31.678945327646375,1.5509887553315238,1.0081426909654905,6.048856145792943,56.30089181853431,14.46297014346646,3.9550213260953857,92.28383094222566,73.51686700271424
|
||||
CC(=O)C1=CCNc2nc(N)[nH]c(=O)c2N1,221.22,-0.3376000000000012,6,4,4.0,0.5158185227597091,0,112.9,0.7554707944393158,0.7049728393554687,0.8970325112342834,0.089237180352211,0.008240709570236504,0.08019477687776089,0.0128202929161489,0.0598934005945921,0.012171519175171851,0.14279268085956573,0.00987888383679092,0.17183299288153647,0.1426566492766142,0.9580292463302612,0.9993732571601868,0.03232941161841154,0.023003791039809585,0.46239842772483825,0.01282923324033618,0.010575217613950371,0.0722432978451252,0.0012702813604846598,0.2797717824578285,0.014647182263433933,0.17998996526002883,0.03396142236888409,0.023969427123665808,0.2659555584192276,0.22229555249214172,0.6867452740669251,0.09122254997491837,-5.486408836375936,26.914878250784152,2.8161572444370933,-26.915066899339774,-18.20094575990061,2.7564661196215217,-0.003996517057150451,56.08110064481567,-3.6903502353285402,-13.481811004093089,20.899573478092282,19.658782473827063,69.5036835982939,86.02171384257464,63.80379992245056,48.933695230709574,22.489336952307095,74.75765800697945,93.7960449786739,46.72353625436215,72.31485071733229,58.74369910818147,14.385420705699882,28.92594028693292,34.00542846064366,37.34005428460644,27.762698720434276,16.32415664986429,32.260566110895695,53.35401318340442,59.05389685924777,90.92671578131058,70.60876308646762,77.66576192322606,49.12756882512602,92.05118262892594,41.139976735168666,37.26250484683986,40.82977898410236,28.576967816983327,24.66072120977123,28.150445909267155,58.355951919348584,75.5331523846452,60.9150833656456,76.50252035672742,87.04924389298178,74.44746025591314,29.003489724699495,23.768902675455603,40.32570763861962,31.872818922062812,4.536642109344707,3.644823575029081,64.98642884839084,26.211709965102752,27.91779759596743,37.727801473439314,0.46529662659945714
|
||||
Cn1c(=O)[nH]c2nc[nH]c2c1=O,166.14,-1.0501000000000007,4,2,4.0,0.5233953855323817,0,83.53999999999999,0.13261683210730552,0.6288805842399597,0.8381360292434692,0.02450125673785806,0.001318888322566636,0.3241594582796097,0.003875308274291456,0.08862029835581779,0.0014118197985226288,0.11795061081647873,0.0008352593897143379,0.06579447984695434,0.30700530856847763,0.9683427214622498,0.9927423238754273,0.0072570913704112176,0.01562726553529501,0.03752233572304249,0.001073662657290697,0.004509141016751528,0.031204485148191453,0.0009374426852446049,0.06018131822347641,0.06349256187677384,0.018849378824234007,0.005889097694307566,0.013838683161884547,0.0031709620263427494,0.05263220388442278,0.5614307165145874,0.04070731196552515,-4.817476286793736,-2.6753362730960966,-9.398369476636706,13.10696601367838,-18.904388259903744,2.575152352505654,-0.44997871567159714,51.09894321043868,-2.320107881342987,-2.5647513736731065,12.058937572702597,15.199689802248933,46.47150058162078,60.85692128732067,63.80379992245056,50.019387359441644,22.489336952307095,56.14579294300116,40.442031795269486,40.4032570763862,58.43350135711516,43.69910818146568,2.791779759596743,80.84528887165568,20.007754943776657,45.71539356339667,8.414113997673518,12.756882512601784,16.51803024428073,26.289259402869327,76.851492826677,94.1062427297402,44.746025591314464,40.32570763861962,37.18495540907328,56.41721597518418,15.897634742148119,20.550601008142692,13.144629701434663,24.970918960837533,9.965102753005041,46.06436603334626,15.781310585498254,48.11942613416053,49.94183792167507,22.721985265606826,65.8006979449399,63.125242341993015,19.426134160527337,60.02326483132997,12.989530825901511,17.060876308646762,58.74369910818147,2.9856533540131833,53.54788677782086,19.930205506010083,22.99340829778984,63.784412563008914,18.37921675067856
|
||||
|
Reference in New Issue
Block a user