Structure,SMILES,tSNE-Dim1,tSNE-Dim2,Type-code,Charge,IP_eV,EA_eV,Hardness-E_eV,Electronegativity_eV,E-index_eV,N-index_eV-1
ABIBEU_spec_0_BA_2H,CC(C)(C)NC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)NC1CCCCC1,54.5218277,87.66215515,2,0,8.078193598,-2.189456375,5.133824987,2.944368612,0.844332106,1.184368086
ACAFEQ_spec_0_BA_2H,S=C(NCc1ncccc1)Nc1ccccc1,-21.61711121,-91.83797455,2,0,7.850352555,-0.993379332,4.421865943,3.428486611,1.329135776,0.752368583
ACAFIU_spec_0_BA_2H,c1(CNC(=S)Nc2c(cccc2)OC)ncccc1,-24.41804886,-66.32769012,2,0,7.806950373,-1.059366974,4.433158674,3.373791699,1.283787844,0.778944905
ACAFOA_spec_0_BA_2H,c1(ccccn1)CNC(=S)Nc1ccc(cc1)OC,-28.69680977,-72.79764557,2,0,7.635790673,-1.1510966,4.393443637,3.242347036,1.196420755,0.835826356
ACAPIE_spec_0_BA_2H,N(c1ccc(cc1)C)C(=S)NC(=O)c1ccccc1F,-52.78741074,-86.27596283,2,0,7.769044894,0.349993014,3.70952594,4.059518954,2.221266869,0.450193542
ACEVUA_spec_0_BA_2H,Clc1c(NC(=S)NC(=O)c2ccc(OC)cc2)cccc1,-49.26943207,-89.52422333,2,0,8.132153803,0.037470096,4.047341853,4.084811949,2.061314471,0.485127337
ACIWOZ_spec_0_BA_2H,c1ccc(NC(=S)Nc2ccccc2NC(=S)Nc2ccccc2)cc1,-56.32219315,-17.39149284,2,0,7.929102343,-0.60297739,4.266039867,3.663062476,1.572656038,0.635866951
ACIZAP_spec_0_BA_2H,N(C(=S)Nc1cc(cc(c1)C)C)c1cc(C)cc(c1)C,-15.04606533,-20.73817825,2,0,7.735493239,-0.654134821,4.19481403,3.540679209,1.494274737,0.669220977
ACXMPR_spec_0_LB_E,C(=O)([C@H]([C@H]1C[C@@H](C(=O)O)NC1=O)N)O,33.56361008,-108.067543,8,0,9.660318759,-1.842538249,5.751428504,3.908890255,1.32831548,0.752833205
ADIKUT_spec_0_LB_E,[S@](=O)(c1ccc(cc1)C)C[C@@]12[C@]3([C@H]4[C@@H](N1)[C@@H]([C@@H]2CC(=O)C3)OC4=O)C,23.84858131,35.55726624,8,0,8.889338191,-0.676774705,4.783056448,4.106281743,1.762633364,0.567332958
ADOFEG_spec_1_BA_1H,c1(c(cc(c2ccccc12)c1ccccc1)O)c1c2ccccc2c(cc1O)c1ccccc1,-56.35187149,80.93185425,1,0,7.105413295,-0.430865292,3.768139294,3.337274002,1.477837853,0.676664222
AFOCUU_spec_0_LB,CC(CCCC1(C)C)(C)N1P2OC3=C(C4=C(C=CC=C5)C5=CC=C4O2)C6=C(C=CC=C6)C=C3,12.55236053,79.91438293,6,0,7.318941143,-0.340958829,3.829949986,3.488991157,1.589192984,0.629250198
AHCDLA_spec_0_LB_E,C1C[C@]2(C[C@]3(CCCC[C@H]13)C(=O)N2)O,58.77432251,-27.58414268,8,0,9.181234868,-2.645601056,5.913417962,3.267816906,0.902914981,1.107523988
AJIQAN_spec_0_BA_2H,S=C(NC(=O)c1c2ccccc2ccc1)Nc1ncc(cc1)C,-61.509758,-33.58989334,2,0,8.138412424,0.284141428,3.927135498,4.211276926,2.25798847,0.442872058
AJOROI_spec_0_BB,CC(C)(C)P(C(C)(C)C)(C#N)=Nc1ccccn1,39.52122879,-7.093929768,4,0,7.336682976,-1.562369685,4.44952633,2.887156645,0.936692231,1.06758652
AJOVUR_spec_1_LB_C,[C]1N(C(C)(CC(C)(C)C)C)C(=C(N1C(C)(C)C)C)C,53.0601387,73.05471039,7,0,7.539162996,-2.576511314,5.057837155,2.481325841,0.608657193,1.642960951
AJUJOF_spec_0_BA_2H,N(c1cc(ccc1C)NC(=O)Nc1ccccc1)C(=O)OC,-39.14302826,-51.50724792,2,0,7.621150941,-1.540056338,4.580603639,3.040547301,1.009138601,0.990944157
AKABEU_spec_0_BB,Cc1c(N=P(c2ccccc2)(c3ccccc3)c4cccc5c4oc6c(P(c7ccccc7)(c8ccccc8)=Nc9c(C)cc(C)cc9C)cccc65)c(C)cc(C)c1,38.11284637,133.6919708,4,0,6.517864768,0.012081861,3.252891454,3.264973315,1.638550025,0.610295679
AKELIM_spec_0_BA_2H,O=C(NC(=O)NC)[C@@H](C)C1=CCCCC1,41.15646362,-34.98287201,2,0,9.054810708,-1.699351868,5.377081288,3.67772942,1.257717056,0.795091388
AKEWUL_spec_0_LB_E,N1C(=O)CC[C@@H]1[C@@](c1ccccc1)(OC(=O)C)C,1.38089323,-24.42114067,8,0,9.007245183,-1.374148438,5.190696811,3.816548372,1.403091147,0.712712073
AKIDIJ_spec_0_LB_E,FC(F)([C@]1([C@H](C(=O)c2ccc(cc2)Cl)[C@@H](N[C@@H]1C(=O)OC)c1ccc(cc1)Br)C)F,-14.72341251,38.90909576,8,0,8.815323186,0.155921316,4.329700935,4.485622251,2.323579305,0.430370505
AKIDOP_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1N[C@@H]([C@]([C@@H]1[C@H](O)c1ccc(Cl)cc1)(C(F)(F)F)C)C(=O)OC,-12.37487507,40.76693726,8,0,8.364022133,-1.020454674,4.692238404,3.67178373,1.436627319,0.696074749
ALEKIN_spec_0_BA_2H,n1ccccc1CN(Cc1ccccn1)CCNC(=O)NC(C)(C)C,40.69618607,35.71917343,2,0,8.34353195,-0.990712615,4.667122282,3.676409668,1.448000205,0.690607637
ALIBAB_spec_0_BA_2H,Clc1ccc(NC(=S)NCc2occc2)cc1,0.01869642,-128.7546844,2,0,8.066764811,-0.62300498,4.344884895,3.721879915,1.594103231,0.627311946
ALKCAM01_spec_0_LB_E,N1(C(=O)[C@]2([C@H]3N[C@@H](C2)[C@H]2[C@@H](C3)C(=COC2)C(=O)C)c2ccccc12)C,26.37462616,39.46479797,8,0,7.774378328,-1.147749598,4.461063963,3.313314365,1.2304298,0.812724139
ALOZAE_spec_0_BA_2H,O=C(Nc1c(NC(=O)Nc2ccccc2)cccc1)Nc1ccccc1NC(=O)Nc1ccccc1,-30.60388947,66.98886871,2,0,7.763439346,-0.966276778,4.364858062,3.398581284,1.323107714,0.755796365
ALUGOF_spec_0_BA_2H,c1cn(C)c(CNC(=S)Nc2ccccc2)n1,-22.47711372,-86.96585083,2,0,8.053159111,-1.059802357,4.556480734,3.496678377,1.341688947,0.745329238
ALUYAJ_spec_0_LB_E,S=C1[C@]2(C3([C@]4(c5c(ccc(C)c5)N(C4=O)C)N1)CCCCC3)c1ccccc1N(C2=O)C(=O)OC(C)(C)C,16.88983154,103.9280319,8,0,8.030437593,-0.506512981,4.268475287,3.761962306,1.657777009,0.603217438
AMIRIA_spec_1_LB_E,C1(=O)N(c2c([C@]31N[C@H]([C@H]([C@@H]3c1ccc(OC)cc1)C(=O)C(=O)OCC)c1ccccc1)cccc2)Cc1ccccc1,12.89806175,118.87043,8,0,7.837318294,-0.509723926,4.17352111,3.663797184,1.608163641,0.621827266
AMODOY_spec_1_BA_2H,Fc1cc(Oc2ccnc(c2)C(=O)NC)ccc1NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl,-68.03450012,-24.21951485,2,0,8.284483214,-0.497478797,4.390981005,3.893502209,1.726192784,0.57930957
ANILOB_spec_0_BA_2H,S(=O)(=O)(NC(=O)NC(=O)Nc1ccc(OC)cc1)c1ccc(cc1)C,-40.89230347,-50.72461319,2,0,7.967388782,-0.749946156,4.358667469,3.608721313,1.493904915,0.669386646
ANILUH_spec_0_BA_2H,N(C(=O)NC(=O)NC(=O)NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)OC,-41.82064056,-49.51317215,2,0,7.52972064,-0.268848622,3.899284631,3.630436009,1.690062007,0.591694267
ANIPAR_spec_0_BA_2H,S(=O)(=O)(NC(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1,-37.01717758,-56.02259445,2,0,7.748500288,-0.688230704,4.218365496,3.530134792,1.477094821,0.677004608
ANURAD_spec_2_BA_1H,Oc1ccc2c(n3cncc3)cccc2c1c1c2c(ccc1O)c(n1ccnc1)ccc2,-67.84533691,26.13692284,1,0,7.745316554,0.165145981,3.790085287,3.955231267,2.06378659,0.484546224
APAJIL_spec_0_BA_2H,N(c1ccccc1N)C(=S)NC(C)(C)C,34.94079971,-40.82662201,2,0,7.968667717,-1.382203012,4.675435365,3.293232353,1.159825608,0.862198587
APAKAE_spec_0_BA_2H,S=C(Nc1ccccc1NC(=S)NC(C)C)NC(C)C,42.05101395,-15.17708588,2,0,7.600143741,-1.017243729,4.308693735,3.291450006,1.257184173,0.795428404
AQINUL_spec_0_BA_2H,s1c(C(=O)NC(=S)NCc2ccccc2)ccc1,-34.29507446,-113.5320282,2,0,8.399669066,0.206942689,4.096363188,4.303305878,2.260351515,0.442409065
AQIYAD_spec_1_BA_2H,n12c(nc3ccccc3c2nc2c1cccc2)c1c(NC(=S)NC(=O)CCC)cccc1,-51.57121658,34.70376587,2,0,7.611626951,0.065497837,3.773064557,3.838562394,1.952598615,0.512138026
ARENES_spec_0_BA_1H,c1c2ccccc2c(c2c3c(cc([Si](CC)(CC)C=C)c2O)cccc3)c(c1[Si](CC)(CC)C=C)O,7.915857792,88.78016663,1,0,7.469773928,-0.22348722,3.846630574,3.623143354,1.706320312,0.586056436
ARESEV_spec_2_BA_1H,OC(=O)c1c(O)c(c2ccccc2c1)c1c(O)c(cc2ccccc12)C(=O)O,-77.60222626,11.64511871,1,0,7.490372957,0.211133245,3.639619856,3.850753101,2.037067061,0.490901856
ARIWEF_spec_0_BA_2H,O=C(N[C@@H]1[C@@H]([C@@H]2C=C[C@H]1C2)C(=O)OCC)N[C@@H](C)c1ccccc1,13.02897644,24.2800293,2,0,8.606530121,-1.740141755,5.173335938,3.433194183,1.139189726,0.877816905
ASAFUX_spec_1_BA_2H,C(=S)(Nc1c(cc(cc1C)C)C)NC(=O)c1cc(ccc1)Cl,-22.02236176,-26.92020607,2,0,8.18540651,0.245093071,3.97015672,4.215249791,2.2377367,0.4468801
ASAGIM_spec_0_BA_2H,C(=S)(Nc1cc(ccc1)F)NC(=O)c1cc(ccc1)Cl,-52.06441498,-122.7258301,2,0,8.284700905,0.522377227,3.881161839,4.403539066,2.498112306,0.400302259
ASIJIX_spec_0_BA_2H,N(c1ccccc1)C(=S)N[C@@H]1c2ccccc2C[C@@H]1O,-21.18141556,-38.41253662,2,0,8.096234756,-0.872996103,4.484615429,3.611619327,1.454282353,0.687624379
ASONUS_spec_0_LB_E,O1[C@H]2[C@]3(OC(O[C@H]3[C@@H]1COC)(C)C)C(=O)N[C@@]2(c1c2ccccc2[nH]c1)C(=O)c1c(cccc1)Br,-9.785648346,73.78862,8,0,7.931578581,-0.009687258,3.970632919,3.960945661,1.975641019,0.50616483
ASOPAA_spec_0_LB_E,O1c2nc(Cl)ccc2[C@H]2[C@@]31[C@@H](NC2=O)CC3,3.890868664,-101.7300491,8,0,8.541903049,-0.793402761,4.667652905,3.874250144,1.607854578,0.621946794
ATATIZ_spec_0_LB,C1(C=CC=C2)=C2C(C3=C(C=CC=C4)C4=CC=C3OP(N(CC5=CC=CC=C5)CC6=CC=CC=C6)O7)=C7C=C1,-20.04389381,98.2104187,6,0,7.409092508,-0.301719992,3.85540625,3.553686258,1.637789276,0.61057916
AVAPAQ_spec_0_BA_2H,S=C(NC(=O)/C=C/c1ccccc1)NC1CCN(CC1)Cc1ccccc1,3.32610631,20.79131889,2,0,8.235638753,0.543275581,3.846181586,4.389457167,2.504735384,0.399243771
AXAWIG_spec_0_BA_2H,c1(ccccc1)NC(=O)Nc1cccc(c1)CO,-45.51038742,-91.28292847,2,0,7.887659383,-1.407591247,4.647625315,3.240034068,1.129374686,0.885445736
AYAFAJ_spec_0_LB_E,c1c2c(ccc1)C[C@@]1([C@@H](c3ccc(cc3)Cl)N[C@H]([C@@H]1c1ccc(cc1)OC)C(=O)OC)C2=O,-21.9527874,73.30464935,8,0,8.08853393,-0.182398007,4.135465969,3.953067961,1.889357381,0.52928049
AZEFER_spec_0_LB_E,Clc1cc([C@H]2NC(C[C@H]2C(=O)C)(C(=O)OCC)C(=O)OCC)ccc1,10.22490501,1.363473058,8,0,8.798506541,-1.444680384,5.121593463,3.676913078,1.319871431,0.757649553
AZPNOD_spec_0_LB_E,C12(CCC(=O)N1)NC(=O)CC2,40.21570969,-99.28941345,8,0,9.52962241,-2.178762295,5.854192352,3.675430057,1.153770263,0.866723673
BABFEP_spec_0_LB_E,O[C@]1(C(NC(C1)(C)C)(C)C)C#Cc1ccccc1,34.64968109,-4.183854103,8,0,8.068451917,-0.856778109,4.462615013,3.605836904,1.456775875,0.686447392
BACQON_spec_0_LB_E,N1[C@@H](CCC1)C(=O)N[C@@H](C(C)C)C(=O)NCCC,50.99011993,0.548393786,8,0,8.813772136,-2.131468884,5.47262051,3.341151626,1.01992219,0.980466951
BAHCIY_spec_0_LB_E,O(C(=O)[C@H]1N[C@@H]2ON(c3c(cccc3Cl)[C@]2(OC(=O)OC(C)(C)C)C1)C)CC,11.16801357,29.84801483,8,0,7.765289721,-1.219397212,4.492343467,3.272946255,1.1922705,0.83873584
BAKWUF_spec_0_BB,OCCCN=P(c1ccccc1)(c2ccccc2)c3ccccc3,-12.4221859,18.24146652,4,0,7.551326491,-0.722244952,4.136785722,3.414540769,1.40919659,0.709624198
BALFEA_spec_0_BA_2H,c1(ccccn1)NC(=S)Nc1cccc(c1)OC,-25.68383026,-94.10298157,2,0,7.582075372,-0.314182813,3.948129092,3.633946279,1.672382697,0.597949262
BALFOK_spec_0_BA_2H,c1(cc(ccn1)C)NC(=S)Nc1cc(OC)ccc1,-29.01362801,-74.68845367,2,0,7.632307614,-0.426838005,4.02957281,3.602734805,1.610555099,0.620903936
BALJOO_spec_0_BA_2H,c1(NC(=S)Nc2c(cccc2)SC)ccccn1,-23.63316917,-95.91290283,2,0,7.60071518,-0.538540798,4.069627989,3.531087191,1.531906207,0.652781479
BALJUU_spec_0_BA_2H,c1(c(cccn1)C)NC(=S)Nc1c(cccc1)SC,-28.24835777,-77.6761322,2,0,7.57970798,-0.562786154,4.071247067,3.508460913,1.511735566,0.66149135
BAQJUY_spec_0_BA_2H,O=C(NC(=O)NC(=S)Nc1ccccc1)c1ccccc1,-38.12013245,-91.18497467,2,0,7.929183977,0.196466301,3.866358838,4.062825139,2.134637368,0.468463644
BATSUK_spec_0_BA_2H,S=C(NCCCCCc1[nH]cnc1)NC,45.02938843,-74.06101227,2,0,7.988722518,-2.297213515,5.142968017,2.845754502,0.787319565,1.270132287
BEDMIG_spec_0_BA_2H,Clc1ccc(cc1)S(=O)(=O)NC(=O)NCCC,14.93948269,-97.87371826,2,0,9.360884524,-0.397422482,4.879153503,4.481731021,2.058339928,0.485828403
BEGQAH_spec_0_LB_E,O=C([C@H]1NC(c2ccccc2)(c3ccccc3)[C@H]([C@@H]1c4ccc(OC)cc4)[N+]([O-])=O)OC(C)(C)C,0.876028657,82.57892609,8,0,8.146521421,-0.871689956,4.509105688,3.637415733,1.467119439,0.681607764
BEQNAN_spec_0_BA_2H,[C@@H]1(C[C@H](C(=O)OC)O[C@H]1COC)NC(=O)Nc1cc(ccc1)C,15.7178545,-22.80356979,2,0,8.011525671,-1.725556445,4.868541058,3.142984613,1.01450847,0.985699016
BERSID_spec_0_BA_2H,N(c1ccccc1)C(=O)NCCC,12.49448299,-96.63251495,2,0,7.935279331,-1.965207236,4.950243283,2.985036048,0.900000232,1.111110825
BIBXAO_spec_0_BA_1H,OC(=O)[C@@H]1OC2(CCCC2)O[C@H]1C(=O)O,20.61563873,-83.56583405,1,0,9.58720173,-2.178925564,5.883063647,3.704138083,1.16611342,0.857549517
BIBXES_spec_0_BA_1H,OC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1C(=O)O,19.3878231,-13.24618053,1,0,9.571854501,-2.164639579,5.86824704,3.703607461,1.1687228,0.855634886
BICDEW_spec_0_LB_E,N1C(=O)CC[C@@]21CCc1ccccc1[C@H]2O,-0.126525387,-35.84556961,8,0,8.829962919,-1.518831447,5.174397183,3.655565736,1.291277068,0.774427135
BICDIA_spec_0_LB_E,N1C(=O)CC[C@]21[C@H](c1c(cccc1)C2)Cl,8.295069695,-72.74926758,8,0,9.186160131,-0.755551705,4.970855918,4.215304213,1.787296786,0.559504167
BICTOZ_spec_0_LB_E,C1(=O)[C@H]2[C@@](CCC(=O)OC)(C(=O)OC)N[C@H]([C@H]2C(=O)N1C)c1ccc(cc1)Br,-23.25659752,29.58600235,8,0,8.787159388,-1.073108731,4.930134059,3.857025328,1.508746436,0.662801897
BILJUD01_spec_1_LB,[O-][n+]1c2c(cc(cc2)OC)ccc1,23.4005146,-140.5040436,6,0,7.636987975,-0.100899867,3.868943921,3.768044054,1.834887799,0.544992452
BINRAU_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1ccc(cc1)C(=O)O,-18.31270027,-126.080513,2,0,8.227475333,0.491927671,3.867773831,4.359701502,2.457097806,0.406984206
BIQWEG_spec_0_BA_2H,S=C(Nc1ccc(F)cc1)NC(=O)C(C)(C)C,33.64870834,-63.46927643,2,0,8.07179892,-0.318291734,4.195045327,3.876753593,1.791305844,0.558251961
BIQWOQ_spec_0_BA_2H,Clc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1F,-55.30398941,-128.833374,2,0,8.204127953,0.382048042,3.911039955,4.293087997,2.356228109,0.424407126
BIRNOI_spec_0_LB_E,Clc1ccc(C(=O)[C@@H]2[C@]3(c4c(NC3=O)cccc4)NC[C@H]2c2ccc(cc2)C(C)C)cc1,-21.07702827,75.47769928,8,0,8.239910943,-0.170452203,4.205181573,4.03472937,1.935593125,0.516637503
BIRQIF_spec_0_BA_2H,N(C(=O)c1cccs1)C(=S)Nc1ccc(cc1Cl)Cl,15.58056355,-139.6087799,2,0,8.271095206,0.502322426,3.88438639,4.386708816,2.476995373,0.403714924
BISNOI_spec_0_LB_E,O=C1N(c2ccc(cc2[C@@]21N[C@H](c1ccccc1)[C@@H](C(=O)C)[C@]12c2c(N(Cc3ccccc3)C1=O)cccc2)C)Cc1ccccc1,31.72197151,127.0241089,8,0,7.695002678,-0.571140054,4.133071366,3.561931312,1.534857924,0.651526102
BIXPEF_spec_0_BB,CC(C)P(C(C)C)(C(C)C)=Nc1c2c(ccc1)cccc2N=P(C(C)C)(C(C)C)C(C)C,67.48283386,113.8786469,4,0,5.843294187,-1.4325441,3.637919144,2.205375043,0.668469926,1.495953611
BIXQAB_spec_0_LB_E,O=C1N[C@](O)(C(C1(C)C)(C)C)c1ccccc1,33.06516647,-0.914439857,8,0,9.125968517,-1.242091519,5.184030018,3.941938499,1.498725806,0.667233457
BOJXUV_spec_0_LB,c1(cccc2c1[n+](c(cc2)c1cccc2ccccc12)[O-])NS(=O)(=O)c1ccc(cc1)C,-66.45507813,32.66654587,6,0,7.629232726,0.637236542,3.495998092,4.133234634,2.443312051,0.409280509
BOKJOC_spec_2_LB_C,N1([C]N(C(=C1c1ccccc1)c1ccccc1)Cc1ncccc1)Cc1ncccc1,-52.25304413,56.21709061,7,0,7.283566325,-0.954004438,4.118785381,3.164780944,1.215872823,0.822454438
BOLSUS_spec_0_BA_1H,Brc1cc2ccc(O)c(c2cc1)c1c(O)ccc2cc(Br)ccc12,-82.82485199,6.278721809,1,0,7.618593069,0.038041536,3.790275767,3.828317303,1.933370323,0.517231483
BOZZOG_spec_0_LB_E,N1C(=O)CC[C@]21[C@@H](CCCC2)C(C)(C)C,53.15444565,48.710289,8,0,8.774778201,-2.423773732,5.599275967,3.175502235,0.900456997,1.110547204
BPITPP_spec_0_BB,Brc1ccc(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cc1,-59.0060463,27.08135414,4,0,6.744127551,-0.4736144,3.608870975,3.135256576,1.361898758,0.734268971
BUCGOY_spec_1_LB,P(=O)([C@@H](Cc1[n+]([O-])c(ccc1)CP(=O)(c1ccccc1)c1ccccc1)C(=O)N(CC)CC)(c1ccccc1)c1ccccc1,19.99461746,104.8446579,6,0,7.995280466,-0.510213731,4.252747098,3.742533367,1.646765688,0.607250933
BUDCUA_spec_1_LB_E,C1(=O)[C@]2([C@@H]3C[C@H]([C@H]([C@H](C2)N3)CO)C[C@H](C)O)c2ccccc2N1,37.08511353,48.86129761,8,0,8.136099455,-1.21041745,4.673258453,3.462841003,1.282966471,0.779443596
BULFUM_spec_0_BA_2H,O(c1ccc(/C(=N\c2c(cccc2C(C)C)C(C)C)/NC(=O)Nc2ccc(Cl)cc2)cc1)C,7.54402256,65.26393127,2,0,7.866135166,-0.346210629,4.106172898,3.759962268,1.721471138,0.580898499
BURAMD_spec_0_BA_2H,CNC(=S)NCCCCc1c[nH]cn1,40.58148956,-80.34181213,2,0,7.890026774,-2.248913282,5.069470028,2.820556746,0.784652076,1.274450207
BUTQOW_spec_0_BA_2H,S=C(NC(=O)c1occc1)NC1CCCCC1,37.23475266,-33.93399811,2,0,8.240482382,-0.141716966,4.191099674,4.049382708,1.956228865,0.511187631
CACCEP_spec_0_BA_2H,S=C(Nc1ccccc1)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,-9.584775925,21.83543777,2,0,7.966409171,-0.850220162,4.408314666,3.558094505,1.435927045,0.696414211
CAGQOT_spec_0_BB,CC(C)c1ccc(N=P2(CCCC2)c3cc(C)cc4c3[nH]c5c(P6(CCCC6)=Nc7ccc(C(C)C)cc7)cc(C)cc54)cc1,46.36543274,112.0602112,4,0,6.339494048,-0.160928214,3.250211131,3.089282917,1.468161384,0.681124031
CALLEG_spec_2_LB_C,N1(Cc2c(=O)[nH]c(nc2)C)[C]SC(=C1C)CCO,25.25550461,-65.4464035,7,0,8.005022146,-0.513043717,4.259032932,3.745989215,1.647373409,0.607026916
CANNEK_spec_0_LB_E,N1(c2ccccc2[C@@H]2[C@@H]3N[C@H](C[C@H]12)CC3)c1ccccc1,-10.98736668,9.377082825,8,0,6.688262549,-1.416571009,4.052416779,2.63584577,0.857227095,1.166552022
CAPPOB_spec_0_LB_E,Brc1cccc([C@H]2[C@]3(N[C@@H](C2(C(=O)OCC)C(=O)OCC)c2ccc(Br)cc2)CCOC3=O)c1,-10.82157516,74.09601593,8,0,8.708110274,-0.928997162,4.818553718,3.889556556,1.569833096,0.637010395
CAPPUH_spec_0_LB_E,Brc1cc([C@@H]2C(C(OCC)=O)([C@@H](c3cc([N+]([O-])=O)ccc3)N[C@@]24C(OCC4)=O)C(OCC)=O)ccc1,-10.41944313,74.32494354,8,0,9.03908252,0.109934052,4.464574234,4.574508286,2.343574657,0.426698589
CAQBED_spec_0_BA_2H,S=C(NCC(C)C)N/C(c1ccccc1)=N/c2c(Cl)ccc([N+]([O-])=O)c2,-9.988605499,-13.07309628,2,0,8.26086372,0.565207969,3.847827876,4.413035844,2.530633645,0.395157949
CAVFIQ_spec_0_LB_E,C(OCc1ccccc1)[C@]1(O)[C@](NC(=O)[C@H]1C)(COC(=O)C)C(=O)OC,12.86880112,3.539594412,8,0,9.318380319,-1.218472024,5.268426172,4.049954147,1.556644058,0.642407617
CAYYIL_spec_0_BA_2H,n1([C@H]2[C@@H](CCCC2)NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c(ccc1c1ccccc1)C,64.17642975,112.0925903,2,0,7.096079786,-1.157191954,4.12663587,2.969443916,1.068375966,0.936000089
CEBHOI_spec_0_LB_E,N1(C[C@H]([C@@H]2CC[C@H]1C2)NC(=O)[C@H]1NCCC1)[C@H](c1ccccc1)C,43.10042191,51.09641647,8,0,7.836501952,-1.794999935,4.815750944,3.020751009,0.947405375,1.055514383
CEGBAT_spec_0_BA_2H,O=C(OC[C@H](NC(=O)Nc1ccccc1)CC)Nc1ccccc1,-17.98803329,-13.71992588,2,0,8.050492394,-1.768686512,4.909589453,3.140902941,1.004694117,0.995327814
CEKJOR_spec_1_LB_C,S1[C]N(Cc2c(nc(nc2)C)N)C(=C1CCO)C,25.62377548,-63.94483185,7,0,8.333844692,-1.220975473,4.777410083,3.556434609,1.323753552,0.755427624
CENMIS_spec_0_LB_E,[C@H]1([C@@H](C=C[C@@H]2C[C@@H](C[C@@H]([C@@H]12)C)C)/C(=C/C)/C)/C(=C\1/C(=O)N[C@@H](C1=O)C[C@](C)(C(=O)O)O)/O,45.33629608,89.72090912,8,0,8.54737254,-0.385068507,4.466220524,4.081152016,1.864641669,0.536296071
CEQKAN_spec_1_BA_2H,O=C(NCc1cnccc1)NCc1cnccc1,-22.4415493,-84.25159454,2,0,9.043517978,-1.310364919,5.176941448,3.86657653,1.443942742,0.692548237
CERQUM_spec_0_BA_2H,S=C(Nc1ncccc1)NC(=O)C1CC1,11.51068878,-123.2049408,2,0,8.311368076,-0.243868558,4.277618317,4.033749759,1.901892118,0.525792179
CERVEB_spec_0_BA_1H,c1(c(c(cc2ccccc12)P(=O)(c1ccccc1)c1ccccc1)O)c1c(c(cc2ccccc12)P(=O)(c1ccccc1)c1ccccc1)O,-15.63567257,111.7784805,1,0,7.834406675,-0.027864473,3.931135574,3.903271101,1.937802068,0.516048577
CEZDAO_spec_1_LB_C,FC[C@H]1N2[C]N(c3ccccc3)N=C2CC1,-17.44597435,-91.97392273,7,0,8.069322682,-1.422339826,4.745831254,3.323491428,1.163715552,0.859316521
CIBQIN_spec_0_BA_2H,O=C(NC1=C(NC2CCCCC2)C(=O)C1=O)NCCCC,49.93501282,-1.463337779,2,0,7.64019892,-1.07289104,4.35654498,3.28365394,1.237492468,0.808085726
CIDNAH_spec_0_BB,O=C(Nc1ccccc1)N=P(c2ccccc2)(c3ccccc3)c4ccccc4,-60.43989182,29.09129524,4,0,7.290151483,-0.611793884,3.950972684,3.3391788,1.411059497,0.708687339
CIJFOS_spec_0_BA_2H,c1c(NC(=O)Nc2c3c(ccc2)cc[nH]3)nc2ccccc2c1,-64.51731873,-34.65224838,2,0,7.034255487,0.099620932,3.467317278,3.566938209,1.834710696,0.545045059
CIJGAF_spec_0_BB,CC(C)(C)N=P(c1ccccc1)(c2ccccc2)c3c([Si](C)(C)C)cccc3,7.672751904,61.39461517,4,0,7.290995037,-0.846464989,4.068730013,3.222265024,1.275949971,0.783729788
CIJGEJ_spec_0_BB,CC(C)(C)N=P(c1ccccc1)(c2ccccc2)c3c([SiH](c4ccccc4)c5ccccc5)cccc3,6.346966267,96.47805786,4,0,7.261361823,-0.538023781,3.899692802,3.361669021,1.448937029,0.690161118
CIKHOV_spec_0_LB_E,N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)OC(C)(C)C)c1ccccc1)C(=O)[C@H]1[C@H](N[C@H](C1)C(=O)OC)c1ccccc1,32.23095703,110.3108978,8,0,8.428513149,-1.358148135,4.893330642,3.535182507,1.276994778,0.783088558
CIKSEW_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1sccn1,25.60526657,-132.0983582,2,0,8.207039573,0.337094811,3.934972381,4.272067192,2.319019846,0.431216663
CIKVAW_spec_0,O=C(NCS(=O)(O)=O)Nc1ccc(C(F)(F)F)cc1,18.242136,-126.4069595,2,0,9.158622196,-0.462865897,4.810744046,4.347878149,1.964773455,0.508964531
CIKWAX_spec_1_BA_2H,O=C(NCC(=O)OC(C)(C)C)Nc1ccc(C(F)(F)F)cc1,22.9562149,-42.55489731,2,0,8.41743811,-1.184838735,4.801138422,3.616299687,1.36192943,0.734252435
CIMKUG_spec_0_BA_2H,c1(ccc(cc1)Cl)S(=O)(=O)NC(=O)NC1CCCCC1,36.71086884,-33.23975754,2,0,9.301373195,-0.422048798,4.861710997,4.439662198,2.027125887,0.493309274
CIWHIA_spec_0_BA_1H,C1(C)(C)O[C@H]([C@H]([C@@H](O)CC)O1)[C@H](CC)O,21.98353577,-0.914252818,1,0,9.292801604,-2.862231004,6.077516304,3.2152853,0.85051681,1.175755715
CIXQAE_spec_0_LB_E,c12ccccc2sc(n1)[C@@H]1NC(=O)CC1,1.093340278,-125.3843384,8,0,8.761172502,-0.577561944,4.669367223,4.091805279,1.792841475,0.557773799
COBDOM_spec_0_BA_2H,Brc1ccc(nc1)NC(=S)NCCc1cc(OC)ccc1OC,-17.47132301,-32.86309052,2,0,7.742051186,-0.563275959,4.152663573,3.589387614,1.551257791,0.644638181
COBTEV_spec_0_BA_2H,S=C(NC(=O)c1ccc(Br)cc1)Nc1cc2cccnc2c2ncccc12,-65.8611908,-32.17986679,2,0,7.818732909,0.641127772,3.588802569,4.22993034,2.49279674,0.401155852
COCDEE_spec_0_BA_1H,O(c1cc2c3-c4c([C@@H](O)[C@H](O)c3ccc2cc1)ccc1c4cc(OC)cc1)C,-29.67531967,51.51662064,1,0,7.139645235,-0.111811638,3.625728437,3.513916798,1.702776626,0.587276091
COLTUV_spec_0_LB_E,O=C1N[C@@]2(c3c(O)cccc3CC2)CC1,7.556012154,-70.25205994,8,0,8.474799739,-1.522341717,4.998570728,3.476229011,1.208762344,0.827292482
COLVAD_spec_1_LB_E,O=C(CC1)N[C@@]1(CC2)c3c2cccc3OS(C(F)(F)F)(=O)=O,3.709746361,-68.39625549,8,0,9.050157559,-0.746381463,4.898269511,4.151888048,1.759618813,0.568304904
COPFEU_spec_0_LB_E,C(C)(C)(OC(=O)CC[C@@]1(NC(=O)CC1)C(=O)O)C,46.36123276,-27.63618851,8,0,9.551582009,-2.142979305,5.847280657,3.704301352,1.173352992,0.852258448
COPSIM_spec_0_LB_E,O=C([C@H]1NC[C@H](C1)OC(c2ccc([N+]([O-])=O)cc2)=O)OC,1.289802313,-64.42317963,8,0,9.225861563,0.630869074,4.297496244,4.928365318,2.825922739,0.353866716
COWPOV_spec_0_LB,O=C(C[C@H](c1ccccc1)[C@H]1CSc2c(C1=C(C#N)C#N)cccc2)c1[n+]([O-])cccc1,-38.24788284,46.43771362,6,0,8.242033432,0.997025659,3.622503886,4.619529546,2.945483827,0.339502798
COWYIY_spec_0_LB_E,O=C([C@@H]1N[C@H](C([C@H]1c1sccc1)(C#N)C#N)c1cccnc1)OC,-43.82688904,-27.56553459,8,0,8.939679279,-0.766708378,4.853193829,4.086485451,1.720450895,0.581242977
COXCAU_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3ccccc3)c4cccc5c4oc6ccccc65)c(C(C)C)ccc1,7.704004288,97.95529175,4,0,6.804972239,-0.164928289,3.484950264,3.320021975,1.58144953,0.632331277
COYNOU_spec_0_BA_2H,O=C(Nc1ncccn1)Nc1ccccc1,5.416395187,-134.714035,2,0,7.984967345,-0.46624011,4.225603728,3.759363617,1.672283503,0.597984731
COZNIQ_spec_1_LB_E,c1(ccc(cc1)[C@]12CC[C@]([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)(N2)C(=O)OC)Cl,-35.0760231,19.78524971,8,0,8.655973233,-1.084836844,4.870405039,3.785568195,1.471184269,0.679724505
CPFBUR_spec_0_BA_2H,N(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1,-60.01791,-115.0449219,2,0,8.135582439,-0.036925868,4.086254154,4.049328285,2.006368051,0.49841304
CUBFEK_spec_0_LB,[P@]1(=O)(N(c2c(C(=O)N1C)cccc2)CCCl)N(CCCl)CCCl,27.99231148,-29.38844299,6,0,8.517739326,-0.078749789,4.298244558,4.219494769,2.071093893,0.482836632
CUHDOA_spec_0_BA_2H,O=C(Nc1c(C(=O)OC)cccc1)NC1CCCCC1,31.74808121,-25.5086689,2,0,7.903959011,-0.505397314,4.204678162,3.699280848,1.627315845,0.614508857
CUHFAP_spec_0_LB_E,C1(=O)N[C@H]([C@@H](C1)c1ccccc1)c1ccccc1,-35.78619003,-26.28207397,8,0,8.905501762,-1.353413352,5.129457557,3.776044205,1.389865271,0.719494199
CUNKUU_spec_0_BA_2H,O=S(NC(NC1=NC(C)=NC(OC)=N1)=O)(c2cc(N(C)CC=C)ccc2Cl)=O,-14.93015289,-57.0785408,2,0,7.421283215,-0.61114081,4.016212013,3.405071202,1.443463375,0.692778229
CUNLAA_spec_0_LB_E,FC(F)(F)[C@@H](N[C@]1(C(N(C)c2c1cc(Br)cc2C)=O)[C@H]3[N+]([O-])=O)[C@H]3c4ccccc4,-40.33039474,10.03691769,8,0,8.131255826,-0.466539436,4.298897631,3.832358195,1.708225061,0.585402956
CURDEZ_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3ccccc3)CP(c4ccccc4)(c5ccccc5)=Nc6c(C(C)C)cccc6C(C)C)c(C(C)C)ccc1,63.77301407,126.7597733,4,0,6.846823371,-0.548609015,3.697716193,3.149107178,1.340946073,0.745742144
CUTHOQ_spec_0_BA_2H,O=C(NCCCCCC)NCCNC(=O)NCCCCCC,51.68155289,32.4575386,2,0,8.673823911,-2.672485919,5.673154915,3.000668996,0.793563243,1.260139011
CUTHUW_spec_0_BA_2H,O=C(NCc1ccc2c(c1)OCO2)NCc1ccc2OCOc2c1,-41.22467041,-46.03543854,2,0,7.861101057,-1.734372938,4.797736998,3.06336406,0.977981845,1.022513869
CUTJUY_spec_0_BA_2H,O=C(Nc1ccccc1)NCc1ccc2OCOc2c1,-45.47450638,-86.29245758,2,0,7.89538742,-1.628166848,4.761777134,3.133610286,1.031076544,0.9698601
CUTKIN_spec_0_BA_2H,C1(CCCCC1)[C@H](NC(=O)N[C@@H](C1CCCCC1)C)C,52.02264404,42.79549789,2,0,8.750859382,-2.419828079,5.58534373,3.165515651,0.897034258,1.114784626
CUZLUH_spec_1_BA_2H,S=C(NC(=O)C)NC(=O)C,45.36059189,-123.6524887,2,0,8.535399524,-0.22446683,4.379933177,4.155466347,1.971251599,0.507291916
CYHXUR_spec_0_BA_2H,C(=O)(NC1CCCCC1)NC1CCCCC1,54.37470245,4.602038383,2,0,8.752682545,-2.689683523,5.721183034,3.031499511,0.80315463,1.245090251
DABYIS_spec_0_LB_E,O=C1N(CCCOC)C([C@@H]2[C@H]1[C@H](c3ccccc3[N+]([O-])=O)N[C@@]2(C(OC)=O)Cc4ccccc4)=O,-4.400510311,78.60749817,8,0,9.006700955,0.147376937,4.429662009,4.577038946,2.364659591,0.422893851
DADCUG_spec_0_BB,[N@@]12CC[C@@H](C[C@H]1[C@H](O)c1ccnc3c1cc(cc3)OC)[C@H](C2)C(C)(C)O,39.61809158,62.12898254,4,0,7.830188908,-0.508581047,4.169384978,3.66080393,1.607129767,0.62222729
DADCUH_spec_0_BB,[N@@]12C[C@@H]([C@@H](CC1)C[C@@H]2[C@H](c1ccnc2c1cc(cc2)OC)O)C(C)(O)C,39.71912003,62.54165268,4,0,8.023226572,-0.273392926,4.148309749,3.874916823,1.809770882,0.552556133
DADTUZ_spec_1_LB_C,N1([C]SC2=C1CCCC2)c1c(cc(cc1C)C)C,-7.812200069,-22.06523514,7,0,8.198712885,-1.566070435,4.88239166,3.316321225,1.126290887,0.887870098
DAMVAP_spec_0_BB,Nc1nc(cccc2)c2nc1N=P(c3ccccc3)(c4ccccc4)c5ccccc5,-58.97502136,30.56323051,4,0,6.690439461,-0.528635848,3.609537655,3.080901806,1.314843735,0.760546652
DAQFIM_spec_1_BB,CC(C)c1c(N=[P@](C)(c2ccccc2)c3c4oc5c([P@](C)(c6ccccc6)=Nc7c(C(C)C)cccc7C(C)C)cccc5c4ccc3)c(C(C)C)ccc1,62.98078537,127.6546478,4,0,6.99482617,0.17584006,3.409493055,3.585333115,1.885120946,0.530469943
DAVBAF_spec_0_BB,C=C[C@@H](C1)[C@H](C2)CC[N@@]1[C@@H]2[C@H](OS(c3c(C)cc(C)cc3C)=O)c4c5c(ncc4)ccc(OC)c5,32.68848038,90.50786591,4,0,7.870842738,-0.1606561,4.015749419,3.855093319,1.850432254,0.540414272
DEYTOT_spec_0_LB_E,FC(F)([C@H]1N[C@@]2(c3c(N(C)C2=O)cccc3)[C@@H](c4ncc([N+]([O-])=O)cc4)C1)F,-37.22687912,9.468073845,8,0,8.232400596,0.623277094,3.804561751,4.427838845,2.576611726,0.388106594
DIFBEC_spec_0_LB_E,O(c1cc2cc([C@@H]3[C@H](N[C@]4([C@H]3C(=O)c3ccccc3)c3c(NC4=O)cccc3)c3ccccc3)c(Cl)nc2cc1)C,-26.07889938,96.13175201,8,0,7.919632776,-0.215078898,4.067355837,3.852276939,1.824285631,0.548159775
DIGXUN_spec_0_LB_E,O=C([C@@H]1[C@H](C2=C(N(C)C)N=C3C=CC=CN3C2=O)N[C@@](C(OC)=O)(Cc4ccccc4)[C@@H]1C(OC)=O)OC,-2.299199343,80.56248474,8,0,7.351431554,-0.111621159,3.731526356,3.619905198,1.755811481,0.569537226
DILJAK_spec_0_BA_2H,O=C(O)[C@@H](NC(=S)NC(=O)c1c(cccc1)C)Cc1ccccc1,-19.78289223,-29.51632118,2,0,8.480296441,-0.188330092,4.334313267,4.145983174,1.982918103,0.504307262
DILKUF_spec_0_LB_E,O=C([C@]1(Cc2ccccc2)N[C@@H]([C@@](C)(C(OC)=O)C1)C3=C(N(C)C)N=C4C=CC=CN4C3=O)OC,-1.101878285,81.15441895,8,0,7.165468853,-0.161554076,3.663511464,3.501957389,1.673763774,0.597455875
DIWDEU_spec_0_BA_2H,O=C(Nc1cc([N+]([O-])=O)ccc1)Nc2cc([N+]([O-])=O)ccc2,-24.80430984,-122.602562,2,0,8.789744471,0.18419396,4.302775255,4.486969215,2.339524091,0.427437359
DIXLUS_spec_0_BB,N#C/C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C(C#N)/N=P(c4ccccc4)(c5ccccc5)c6ccccc6,-7.977897644,109.7822571,4,0,6.211029033,-0.398429304,3.304729169,2.906299864,1.277953271,0.782501225
DIZNAB_spec_0_BB,O=C(N(C)C(C(C(OCC)=O)=C/1C(OCC)=O)=O)C1=C(NC)/N=P(c2ccccc2)(c3ccccc3)c4ccccc4,-11.41191387,90.89710999,4,0,6.534572567,-0.382891595,3.458732081,3.075840486,1.367668046,0.731171575
DMAZNO_spec_0_LB_E,C1[C@H]2[C@]([C@@H](C)NC2=O)(C)CC(=O)C1,55.96883011,-30.75208855,8,0,9.424123816,-1.728223162,5.576173489,3.847950327,1.32767764,0.753194879
DOBHEJ_spec_0_BA_2H,c1(ccccc1)C(=O)NC(=S)Nc1c(cc(Cl)cc1Cl)Cl,-55.3943634,-131.9757233,2,0,8.583346009,0.14822049,4.21756276,4.36578325,2.259606374,0.442554956
DODWEY_spec_0_LB_E,S=C1N[C@H](C(=O)O)CC1,42.91842651,-120.1665802,8,0,8.308483668,-1.295752398,4.802118033,3.506365635,1.280122634,0.781175157
DODWIC_spec_0_LB_E,S=C1N[C@H](C(=O)OC)CC1,38.23174667,-116.1089401,8,0,8.221026232,-1.384434347,4.802730289,3.418295942,1.216469221,0.822051214
DOMHUK_spec_0_LB_E,Fc1ccc([N+]([O-])=O)c([C@]2(C(OC)=O)N[C@H]3N(c4c([C@@]3(C(OC(C)C)=O)C2)cccc4)C(OCC)=O)c1,-7.979099274,71.18799591,8,0,7.927660139,-0.037306828,3.982483484,3.945176656,1.954109654,0.511742009
DORKOL_spec_0_LB_E,O=C([C@H]1NCCC1)Nc2cc([N+]([O-])=O)cc([N+]([O-])=O)c2,23.74462509,-75.56974792,8,0,9.212283074,0.72317014,4.244556467,4.967726607,2.907053756,0.343990887
DOWROY_spec_0_BA_2H,O=C(NC(=O)NC(=O)c1ncccc1)c1ncccc1,-12.47964573,-135.2904968,2,0,9.806824931,0.119539676,4.843642628,4.963182304,2.542836092,0.393261683
DOXMOV_spec_0_BA_2H,FC(F)(c1c(NC(=O)NC(=O)c2c(Cl)nccc2)cccc1)F,-59.29086685,-114.1710663,2,0,8.714695432,0.188139613,4.26327791,4.451417523,2.323929894,0.43030558
DOXZAS_spec_1_LB,P(=O)(Cc1[n+]([O-])c(ccc1)CP(=O)(c1c(C(F)(F)F)cccc1)c1c(cccc1)C(F)(F)F)(c1c(C(F)(F)F)cccc1)c1c(cccc1)C(F)(F)F,-48.22687912,92.66069031,6,0,7.998164874,-0.292685808,4.145425341,3.852739533,1.790359335,0.558547092
DUBTUQ_spec_1_LB_E,O=C1N[C@@H]2[C@H](O)CCC[C@@H]2C1,48.57256317,-88.97550964,8,0,9.19546643,-2.347200855,5.771333642,3.424132787,1.015769151,0.984475655
DUGXUB_spec_0_LB_E,S1C(=NC(=O)[C@@]21[C@H](c1c(OC)cc(OC)cc1)[C@H](N[C@@]12C(=O)N(c2c1cccc2)C)C(F)(F)F)c1ccccc1,-43.98232651,65.43859863,8,0,7.725207331,0.60199778,3.561604775,4.163602555,2.433676297,0.41090099
DUGZOX_spec_1_LB_E,S1[C@@]2([C@@]3(N[C@@H]([C@H]2c2ccc(cc2)C)C(F)(F)F)C(=O)N(c2c3cccc2)C)C(=O)N=C1c1ccccc1,-42.74123383,65.52436066,8,0,8.081295698,0.92507872,3.578108489,4.503187209,2.833717187,0.352893367
DUJFIY_spec_0_LB_E,S(=O)(=O)(N/N=C/1\CC(=O)N[C@H]1[C@H](CC)C)c1ccc(cc1)C,39.76819229,-3.12069416,8,0,9.166132542,-0.458321593,4.812227068,4.353905474,1.969617457,0.507712803
DUNZOC_spec_0_BA_2H,S=C(Nc1c(cccc1)NC(=S)NC(=O)CCC)NC(=O)CCC,27.32469177,-22.04669952,2,0,7.987715697,-0.40398043,4.195848063,3.791867634,1.713391421,0.5836378
EBEPEJ_spec_0_BA_2H,c1(ccc(cc1)OC)CNC(=O)NCc1ccc(cc1)OC,-21.59308434,-16.77345657,2,0,7.989838186,-1.797503384,4.893670785,3.096167401,0.979454176,1.02097681
EBEQOS_spec_0_BA_2H,n1(cncc1)CCCNC(=S)Nc1ccc(Cl)cn1,-21.57608604,-69.89794159,2,0,8.180617304,-0.295488582,4.238052943,3.942564361,1.833839024,0.545304134
EBERAF_spec_0_BA_2H,C(c1cccs1)CNC(=S)Nc1ccc(Cl)cn1,-16.18960762,-97.96109009,2,0,8.010110678,-0.446239732,4.228175205,3.781935473,1.691395842,0.591227657
EBEROT_spec_0_BA_2H,o1c(ccc1)CNC(=S)Nc1ncccc1,3.184333086,-131.3713379,2,0,7.976912771,-0.692394048,4.334653409,3.642259362,1.530232294,0.653495554
EBESAG_spec_0_BA_2H,Clc1cnc(cc1)NC(=S)NCCCN1CCCC1=O,30.85446358,-40.18483734,2,0,7.805344901,-0.741918794,4.273631847,3.531713053,1.459297096,0.68526142
EBETEL_spec_0_BA_2H,S=C(Nc1ccc(cn1)Br)NCC1CCCCC1,37.37401962,-27.66037369,2,0,8.016342088,-0.332496084,4.174419086,3.841923002,1.767955259,0.565625173
EBETIP_spec_0_BA_2H,S=C(Nc1ncccc1)NCCc1c(cccc1)Cl,-24.09108734,-65.30276489,2,0,8.008995011,-0.67299232,4.340993665,3.668001345,1.549672138,0.645297786
EBETOV_spec_0_BA_2H,S=C(Nc1ccccn1)NCC1CCCCC1,37.13833237,-27.02960205,2,0,7.899115382,-0.752640085,4.325877733,3.573237648,1.47577302,0.677610979
EBETUB_spec_0_BA_2H,S=C(Nc1ncccc1)NCCN1CCCCC1,43.03095245,-14.63812065,2,0,7.830297753,-0.861213567,4.34575566,3.484542093,1.396999112,0.715820068
EBEVAJ_spec_0_BA_2H,N1([C@@H](CCCC1)C)CCCNC(=S)Nc1ccc(Br)cn1,46.18099594,1.141479731,2,0,8.033213156,-0.349584843,4.191398999,3.841814156,1.760693269,0.567958098
EBOKUE_spec_0_LB_E,C([C@@H]1[C@H]([C@@H]([C@@H]2[C@@H](CC(=O)N2)O1)OC(=O)C)OC(=O)C)OC(=O)C,16.27933502,-7.031785488,8,0,9.685706994,-2.408127177,6.046917086,3.638789908,1.09483823,0.913376947
EBOWUQ_spec_2_BA_2H,N(c1c(NC(=O)Nc2cc(c(cc2)Br)C)cccc1)C(=O)Nc1ccc(c(c1)C)Br,-66.34591675,-15.30275249,2,0,7.631137524,-0.878030212,4.254583868,3.376553656,1.339862481,0.746345251
ECAQII_spec_1_LB_E,O=C1[C@@]2(C(C#N)([C@H]([C@@H]([C@@](C2)(N1)O)C)c1ccccc1)C#N)C#N,-31.67741394,7.284027576,8,0,9.586603079,-0.761701481,5.17415228,4.412450799,1.881440766,0.531507565
ECAQOO_spec_1_LB_E,O[C@]12NC(=O)[C@](C2)(C#N)C([C@H](C1)C(C)C)(C#N)C#N,0.538949728,-32.63815308,8,0,10.57538368,-1.058931592,5.817157638,4.758226046,1.946029016,0.513866953
ECATIN_spec_1_BA_2H,N(c1c2c(cccc2)ccc1)C(=S)N[C@H]1[C@@H](CCCC1)NC(=S)Nc1c2c(ccc1)cccc2,5.107375145,67.82979584,2,0,7.599817204,-0.109471458,3.854644331,3.745172873,1.819405196,0.549630177
ECATUZ_spec_1_BA_2H,n1c(c[nH]c1NC(=O)Nc1ccccc1)C(C)(C)C,21.80859756,-34.39921188,2,0,7.599082496,-1.483402205,4.541242351,3.057840146,1.029496516,0.971348601
ECORUL_spec_2_LB_C,N1([C]SC2=C1CCCCC2)c1c(cccc1C(C)C)C(C)C,38.29262161,43.8146286,7,0,8.121296454,-1.482232115,4.801764285,3.31953217,1.147421361,0.87151942
ECUSAY_spec_0_LB_E,OC([C@H]1NCCC1)(c1ccccc1)c1ccccc1,-13.83374023,3.540780783,8,0,8.469466305,-1.519756634,4.994611469,3.474854835,1.208764305,0.82729114
EDOLUF_spec_0_BA_2H,S=C(NC[C@@]12C[C@]3(C[C@@H](C1)C[C@H](C3)C2)CNC(=S)NC(C)(C)C)NC(C)(C)C,56.70390701,88.28498077,2,0,7.746432222,-1.823163733,4.784797977,2.961634244,0.916577611,1.091015085
EFIBEB_spec_0_LB_E,OC[C@@]1(N[C@@H](N(C1=O)C)c1ccc(Br)cc1)C,8.819716454,-58.52606964,8,0,8.883106781,-0.867417766,4.875262273,4.007844507,1.647379843,0.607024545
EFISOD_spec_1_BA_2H,O=C(NCc1ccccn1)NCc1ccccn1,-23.28559875,-85.01207733,2,0,8.850425891,-1.278554793,5.064490342,3.785935549,1.415079012,0.706674321
EGAFUO_spec_0_LB_E,O=C(C1(C(OCC)=O)N[C@@H]([C@@H]([C@H]1c2ccccc2)[N+]([O-])=O)c3ccc(C(F)(F)F)cc3)OCC,-22.28320503,36.12066269,8,0,9.293209775,-0.809647966,5.05142887,4.241780905,1.780952054,0.561497429
EGOSAU_spec_0_BA_2H,c1(cc(cc(C)n1)C)NC(=S)Nc1cc(cc(n1)C)C,-19.47691536,-51.96320343,2,0,7.836120993,-0.426974062,4.131547527,3.704573466,1.660862482,0.602096809
EGUTEI_spec_0_LB_E,C(N1C(=O)[C@]2(c3ccccc13)[C@@](CC(=O)OC)(N[C@@H]([C@H]2C(=O)c1ccccc1)C(=O)OCC)C(=O)OC)c1ccccc1,10.82462597,114.9389191,8,0,7.99944381,-0.52360174,4.261522775,3.737921035,1.63932641,0.610006643
EGUTOS_spec_0_LB_E,c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=O)OCC)[C@H](C(=O)OCC)N[C@@]2(C(=O)OC)CC(=O)OC,9.405747414,104.7200089,8,0,8.001430242,-0.641808057,4.321619149,3.679811092,1.566659302,0.638300873
EHUBIT_spec_0_LB_E,Brc1ccc([C@@]23NC(=O)C[C@@H]2c2c(C3=O)cccc2)cc1,-68.2714386,-66.48375702,8,0,8.85197694,0.171540659,4.340218141,4.5117588,2.345039674,0.426432018
EHUVOU_spec_0_LB,O=C(CC[C@](c1cccc[n+]1[O-])(c1ccccc1)C#N)C(O)(C)C,-23.66488457,17.71958542,6,0,8.166766702,-0.579412319,4.37308951,3.793677192,1.645517042,0.607711725
EJAWOD_spec_2_LB_C,N1(N=C2N([C]1)CCC2)c1c(C(C)C)cccc1C(C)C,8.039035797,15.10064507,7,0,8.386471538,-1.799163279,5.092817408,3.293654129,1.065044812,0.938927628
EJAWUJ_spec_1_LB_C,N1=C(N([C]N1c1ccccc1)c1c(cc(cc1C)C)C)c1ccccc1,-51.13063049,23.60519028,7,0,7.918680377,-0.657264131,4.287972254,3.630708123,1.537095006,0.650577873
EJAXAQ_spec_1_LB_C,N1=C(N([C]N1c1ccccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1,1.017171264,60.92407227,7,0,7.954408944,-0.625045835,4.28972739,3.664681555,1.565354821,0.638832798
EJISEW_spec_1_BA_2H,O=C(Nc1ccncc1)NCCNC(=O)Nc1ccncc1,-16.40258598,-64.7743454,2,0,8.721715973,-1.331807501,5.026761737,3.694954236,1.358000192,0.736376921
ELIROI_spec_0_BB,O=[N+](c1ccc(Sc2ccccc2N=P(c3ccccc3)(c4ccccc4)c5ccccc5)cc1)[O-],-35.85462952,83.84129333,4,0,7.011833294,0.018612597,3.496610349,3.515222946,1.766967309,0.565941427
EMAVUK_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1c(cccc1)c1ccccc1,-58.4940567,-24.68650436,2,0,7.891577824,0.082396116,3.904590854,3.98698697,2.03556092,0.491265081
EMONAW_spec_1_LB_E,N1[C@H]([C@@H]2ON=C(Br)C2)CCC1,43.11689377,-97.91316223,8,0,8.571318571,-1.867300622,5.219309597,3.352008974,1.076384142,0.929036355
EMOVIO_spec_0_BA_2H,OCC(NC(=O)NCCCCCCCC)CO,52.9910202,-1.73731029,2,0,9.140961998,-2.421379129,5.781170563,3.359791435,0.97629004,1.024285774
ENIRAX_spec_0_LB_E,Clc1ccc([C@H]2N[C@H]([C@H](c3ccc(cc3)C)[C@H]2c2oc3c(n2)cccc3)C(=O)OC)cc1,-40.27371597,56.42544937,8,0,8.405084135,-1.09487785,4.749980992,3.655103142,1.406298152,0.711086763
ENIRUR_spec_0_LB_E,N1[C@H]([C@H]([C@@H]([C@H]1C(=O)OC)c1ccccc1)c1nccnc1)c1ccc(cc1)Cl,-33.1327858,45.53315353,8,0,8.463969602,-0.66676091,4.565365256,3.898604346,1.664611153,0.600740899
ENISAY_spec_0_LB_E,FC(F)(F)c1cc([C@@H]2[C@@H](c3oc4c(n3)cccc4)[C@H](N[C@H]2C(=O)OC)c2ccc(Cl)cc2)cc(C(F)(F)F)c1,-41.06547546,66.39888763,8,0,8.738641463,-0.313829065,4.526235264,4.212406199,1.960168325,0.510160269
ENUCUN_spec_1_BA_2H,n1(nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1)c1ccccc1,-9.828549385,-8.882314682,2,0,7.837944157,-0.894819645,4.366381901,3.471562256,1.380060743,0.724605787
ENUDAU_spec_1_BA_2H,Clc1ccc(NC(=O)Nc2n(nc(C(C)(C)C)c2)c2ccccc2)cc1,-9.850319862,-8.844355583,2,0,7.882135469,-0.927582169,4.404858819,3.47727665,1.372513104,0.728590494
EPUDIF_spec_0_BA_2H,Clc1c(C(=O)NC(=S)Nc2c3c(ccc2)cccc3)ccc(Cl)c1,-63.98752975,-71.76654053,2,0,7.656308068,0.442838307,3.60673488,4.049573188,2.2733918,0.439871385
EQEDOW_spec_0_LB_E,FC(F)(F)[C@@H]1N[C@]2(c3cc(ccc3N(C2=O)C)C)[C@@H]([C@H]1c1ccc(cc1)C)C(=O)C(=O)OCC,-18.38171005,65.10993958,8,0,8.019308131,-0.509859983,4.264584057,3.754724074,1.652910657,0.604993377
ESEWOQ_spec_0_LB,O=C(c1ccccc1)C[C@@H](P(c2ccccc2)(c3ccccc3)=S)c4ccc[n+]([O-])c4,-62.75603485,42.72810364,6,0,7.797235904,-0.164084736,3.98066032,3.816575584,1.82962725,0.546559415
ESOVIT_spec_0_BA_2H,S=C(Nc1scc(c2ccc(cc2)Br)n1)NC(=O)c1ccccc1,-59.17014694,-75.24375153,2,0,7.759031099,0.461097156,3.648966972,4.110064128,2.314713625,0.432018885
ETEFIT01_spec_1_BA_2H,S=C(Nc1c(cccc1)NC(=S)NC(=O)OCC)NC(=O)OCC,-11.90796375,-61.87761307,2,0,8.022383019,-0.427763192,4.225073106,3.797309913,1.706427583,0.586019594
ETEFUF_spec_0_BA_2H,S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC,-12.67677212,-61.21699524,2,0,8.096860618,-0.874764844,4.485812731,3.611047887,1.453434152,0.688025666
EVIDUJ_spec_0_BA_2H,Fc1c(NC(=S)NC(=O)CCCCl)cccc1,9.91012764,-101.4551544,2,0,8.414036685,-0.563439228,4.488737956,3.925298729,1.716292002,0.582651436
EVIROS_spec_1_BA_2H,FC(F)(F)c1cc(NC(=O)Nc2c(C#Cc3c(cccc3)B(O)O)cccc2)cc(c1)C(F)(F)F,-69.58943176,-23.7532711,2,0,7.933238476,0.53761561,3.697811433,4.235427043,2.425602625,0.412268683
EVOWIX_spec_0_BA_2H,N(C(=S)NC(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C3)C2)c1cccc(c1Cl)Cl,70.26908112,23.06581116,2,0,8.277625942,-0.205527697,4.241576819,4.036049122,1.920240186,0.520768187
EVUPUG_spec_0_BA_2H,P(=O)(CCCNC(=S)Nc1ccccc1)(C)C,37.80067444,-60.84773254,2,0,7.957021239,-1.151885731,4.554453485,3.402567754,1.271005112,0.786778897
EWIMOO_spec_0_LB_E,F[C@]1([C@@H](N[C@](C1(F)F)(c1ccccc1)C(=O)OC)c1ccc(cc1)Cl)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C,23.79249382,89.93493652,8,0,8.925039547,-1.06434666,4.994693104,3.930346443,1.546403637,0.646661697
EWIPAD_spec_0_LB_E,O=C1N(c2c([C@@]31NC(=S)[C@@H]1[C@H]3C(=O)N(c3ccccc3)C1=O)cccc2)Cc1ccccc1,-39.01106644,43.28984451,8,0,8.439560977,-0.28261759,4.361089284,4.078471694,1.907084477,0.524360621
EXILAZ_spec_0_BA_2H,O=C(NC(Nc1ccc([N+]([O-])=O)cc1)=S)c2ccc(c3ccccc3)cc2,-61.80780411,-27.87300301,2,0,8.545549376,0.867200075,3.839174651,4.706374725,2.884729802,0.346652917
EXOROY_spec_0_BB,Cc1cc(C)c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4Nc5c(C(C)C)cccc5C(C)C)c(C)c1,45.00038528,115.4197388,4,0,6.592179099,-0.673046743,3.632612921,2.959566178,1.205610418,0.829455341
EYAZAF_spec_0_LB_E,N1C(=O)C[C@@H]([C@@]1(C(=O)OC)COC(=O)OC(C)(C)C)OC(=O)c1ccccc1,13.81396389,1.114878774,8,0,9.628508634,-0.408034928,5.018271781,4.610236853,2.117689592,0.472212738
EYOHUW_spec_0_LB_E,C1(=O)C[C@H]([C@H](CC)N1)O,44.02184296,-102.7970657,8,0,9.379878081,-2.670553909,6.025215995,3.354662086,0.933888322,1.070791846
EZAYAF_spec_0_BA_2H,O=C(Nc1ccc(C#C)cc1)Nc2ccc([N+]([O-])=O)cc2,-31.87706947,-124.9380569,2,0,8.209270907,0.199323498,4.004973705,4.204297202,2.206770415,0.4531509
EZEDET_spec_0_BB,C=C[C@H]([C@H](C1)CC2)C[N@]2[C@H]1[C@H](c(ccn3)c4c3cccc4)OS(=O)(c5ccc(C)cc5)=O,31.81414032,78.68001556,4,0,8.098085131,-0.305638434,4.201861782,3.896223349,1.806408346,0.553584688
EZUSAT_spec_0_LB_E,Cl[C@H]([C@H]1NC(=O)CC1)c1ccccc1,8.864512444,-76.29659271,8,0,9.212500766,-0.898384338,5.055442552,4.157058214,1.709161247,0.585082304
FABDUJ_spec_0_BA_2H,N(c1c2ccccc2cc2c1cccc2)C(=O)Nc1ccncc1,-59.540802,-26.14393997,2,0,7.242966917,0.404089275,3.419438821,3.823528096,2.137685139,0.467795739
FACFOH_spec_0_BA_2H,S=C(Nc1c2ccccc2ccc1)NCc1n(C)c(cc(=O)c1OCc1ccccc1)C,-47.25321198,41.35271835,2,0,7.612007911,-0.389912136,4.000960023,3.611047887,1.62956725,0.613659854
FADYER_spec_0_LB,[n+]1(ccc(c2ccccc12)C)[O-],23.72829819,-141.750824,6,0,7.514182931,-0.021442582,3.767812757,3.746370174,1.862524811,0.536905599
FAGDAT_spec_0_LB_E,[C@@]12(C[C@H](C(=O)OC)N[C@H]1c1ccccc1)c1ccccc1N(C)C2=O,-28.01285744,22.45985222,8,0,7.792092949,-1.256350292,4.524221621,3.267871329,1.180201139,0.847313197
FAGDEX_spec_0_LB_E,N1(C(=O)[C@]2(C[C@@H](C(=O)OC)N[C@H]2c2ccccc2)c2ccccc12)C,-27.92796898,22.44876862,8,0,7.813045726,-1.16334173,4.488193728,3.324851998,1.231524471,0.812001729
FAGFOJ_spec_0_BA_2H,S=C(Nc1c(cccc1)OC)Nc1cc(cc(n1)C)C,-21.86356163,-51.89158249,2,0,7.479433975,-0.575874837,4.027654406,3.451779569,1.479121716,0.676076883
FAGFUP_spec_0_BA_2H,S=C(Nc1c(OC)cccc1)Nc1nccc(c1)C,-30.19574928,-74.26538849,2,0,7.494100919,-0.557888102,4.025994511,3.468106408,1.493762849,0.669450309
FALCEB_spec_1_LB_C,N1([C]N(C(C)C)C(=C1C)C)C(C)C,46.47786331,-19.77819633,7,0,7.717016699,-2.650199783,5.183608241,2.533408458,0.619082126,1.615294577
FAQQAS_spec_0_BA_2H,c1(ccc(C)n1[C@H]1[C@@H](CCCC1)NC(=S)N[C@H](C(=O)N1[C@@H](c2ccccc2)CCC1)C(C)(C)C)c1ccccc1,50.09597778,116.481102,2,0,7.128379716,-1.082115704,4.10524771,3.023132006,1.113127364,0.898369793
FATWAY_spec_0_BA_2H,C1C=C(CC[C@H]1[C@@](CCC=C(C)C)(C)NC(=O)N[C@]([C@H]1CC=C(CC1)C)(CCC=C(C)C)C)C,64.51303101,111.0754166,2,0,8.244808994,-2.331581512,5.288195253,2.956613741,0.826516836,1.20989671
FAYTII_spec_0_LB,P(=O)(N1CCN=C1C(Cl)(Cl)Cl)(N1CC1)N1CC1,20.35985947,-114.8247375,6,0,8.806669961,-1.385250689,5.095960325,3.710709636,1.351007968,0.740188085
FAZLAT_spec_0_BA_2H,S=C(Nc1ncccc1)Nc1ccc(cc1)C,-23.11398888,-93.56817627,2,0,7.643409865,-0.39562653,4.019518198,3.623891668,1.633602608,0.612143979
FAZNEC_spec_1_BA_2H,O([C@H]1CC[C@H](NC(=O)N[C@@]23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1)c1ccc(cc1)C(=O)O,44.85802078,82.96730804,2,0,8.421846356,-0.815063034,4.618454695,3.803391661,1.566085312,0.638534818
FEBXAN_spec_0_BA_2H,C(CCCC)CNC(=O)Nc1ccc(cc1)C(F)(F)F,44.95444107,-46.84417725,2,0,8.38807701,-1.196294734,4.792185872,3.595891138,1.349116397,0.741225888
FECDOJ_spec_0_LB,P(=O)(N1c2ccccc2[C@]2(C1=CC(=O)CC2)CCNC(=O)OC(C)(C)C)(N(C)C)N(C)C,46.7365303,72.73525238,6,0,7.49937993,-0.861703372,4.180541651,3.318838279,1.317375647,0.75908493
FEDTUD_spec_0_LB_E,N1[C@]2(CCC1=S)CC=CC[C@@H]2c1cc2OCOc2cc1,-17.33585548,7.529464245,8,0,7.88975466,-1.412516511,4.651135585,3.238619075,1.127536848,0.886888976
FEQYAD_spec_0_LB_E,c1ccccc1C[C@@]1(C(=O)OC)[C@@H]([C@@H]([C@H](c2ccc(cc2)Cl)N1)C(=O)C)C(=O)C,-18.99004936,60.61906052,8,0,8.353981127,-1.130443149,4.742212138,3.611768989,1.375399798,0.727061325
FESQOM_spec_0_LB_E,O=C1N[C@@H](C(=O)/C/1=C(/O)\[C@@H]1[C@@H]2[C@H](CC(=CC2)C)C=C[C@@H]1C)Cc1ccc(O)cc1,13.88704491,71.67930603,8,0,8.297871222,-0.274671862,4.286271542,4.01159968,1.877264639,0.532689946
FETSUV_spec_0_LB_E,N1[C@H]([C@@]([C@@H]([C@H]1C(=O)OC)c1ccccc1)(C#N)c1ccccc1)c1ccc(cc1)Cl,-32.57036591,57.79045105,8,0,8.730586889,-1.120973582,4.925780236,3.804806654,1.469468082,0.680518354
FETTAA_spec_0_BB,O=C(OCC)/C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C\c4ccccc4,-59.89788818,48.32162476,4,0,6.50991904,-0.531737948,3.520828494,2.989090546,1.268829525,0.78812794
FEYXOX_spec_0_BB,C1[C@H]([C@H]2CC[N@@]1[C@@H](C2)[C@@H](c1ccnc2ccc(cc12)OC)O)C(C)(F)F,28.85323334,44.32811737,4,0,7.893972427,-0.208357682,4.051165055,3.842807372,1.822582924,0.54867188
FICPEN_spec_0_LB,C1(C=CC=C2)=C2C(C3=C(C=CC=C4)C4=CC=C3OP(N5C(C=CC=C6)=C6CC5)O7)=C7C=C1,-68.31143188,34.13820648,6,0,7.433473922,-0.206099136,3.819786529,3.613687393,1.709354237,0.585016247
FIJBUY_spec_0_LB,O(C)C(=O)C[C@H](c1ccccc1)[C@H](c1ccccc1)CC(=O)c1c[n+]([O-])ccc1,-27.2120533,57.87583542,6,0,8.187529,0.110423857,4.038552571,4.148976428,2.131209771,0.469217068
FITBEQ_spec_0_BA_2H,S=C(NC(C)(C)C)NCc1ccccc1,37.91650009,-36.79319382,2,0,7.918435475,-1.57181204,4.745123758,3.173311717,1.061079517,0.942436437
FITBUG_spec_0_BA_2H,C(C(=C)CNC(=S)NC(C)(C)C)NC(=S)NC(C)(C)C,50.45767975,3.966746807,2,0,7.885645739,-1.602941881,4.74429381,3.141351929,1.039995871,0.961542279
FITCAN_spec_0_BA_2H,S=C(NC/C=C/CNC(=S)NC(C)(C)C)NC(C)(C)C,50.40433121,2.568356276,2,0,7.805127209,-1.93105693,4.86809207,2.93703514,0.8859914,1.128679128
FIXNUY_spec_0_BA_2H,Oc1nc(nc(c1)N(CCCC)CCCC)NC(=O)NCCCC,50.88067245,35.61473846,2,0,7.870625047,-1.660929372,4.765777209,3.104847837,1.011385937,0.988742244
FIZSOZ_spec_0_BA_2H,O=C(Nc1c(O)cccc1)NC(=O)c1ccccc1,-36.24910736,-118.4224625,2,0,7.797997823,-0.295162045,4.046579934,3.751417889,1.738892646,0.57507863
FOCDOR_spec_0_BB,O[C@H](c1c2ccccc2ncc1)[C@H]3[N@@+]4(CC([O-])=O)C[C@@H](C=C)[C@H](CC4)C3,35.5164566,54.31381607,4,0,8.394117941,-0.121689376,4.257903659,4.136214282,2.009001373,0.49775974
FOFRAW_spec_0_LB_E,O=C1N(c2c([C@]31NC(=O)[C@@H]1[C@H]3C(=O)Nc3ccc(Cl)cc13)cccc2)C,-42.65561295,-11.7073946,8,0,8.067934901,-0.712421637,4.390178269,3.677756632,1.540472051,0.649151667
FOGTOL_spec_1_LB,[O-][n+]1ccccc1c1nc(c2[n+]([O-])cccc2)ccc1,-36.05014038,-125.2501678,6,0,7.848039586,-0.07526673,3.961653158,3.886386428,1.906274839,0.524583329
FOGYUW_spec_0_LB_E,[nH]1c2ccccc2c(c1)C[C@]1(N[C@H]2[C@@H](C1)COc1c2c2ccccc2cc1)C(=O)OC,-22.00042343,65.84700012,8,0,7.316873077,-0.828859214,4.072866145,3.244006932,1.291913434,0.77404567
FOHDIQ_spec_1_BA_2H,S=C(NCC(=O)O)NC(=O)c1ccccc1,18.85160637,-121.656601,2,0,8.638258613,-0.033170695,4.335714654,4.302543959,2.134813519,0.468424989
FOHMAT_spec_1_BA_2H,S=C(Nc1cccc(O)c1)NC(c2cccc([N+]([O-])=O)c2)=O,-30.05799866,-122.6707764,2,0,8.090112191,0.900914998,3.594598597,4.495513595,2.811112554,0.355731043
FONGOF_spec_0_BA_2H,O=C(NC(=S)N[C@H](C(=O)O)Cc1nc[nH]c1)c1ccccc1,-37.74049759,-85.98162079,2,0,8.465792766,-0.159322741,4.312557753,4.153235012,1.999899138,0.500025217
FONKIF_spec_0_BB,CSc1c(N=P(c2ccccc2)(c3ccccc3)c4cc5ccccc5[nH]4)cccc1,-59.92023468,32.39831924,4,0,6.843585214,-0.668067057,3.755826136,3.087759079,1.269262179,0.787859291
FONNUU_spec_0_LB_E,Brc1ccc([C@@H]2[C@@](N[C@@H](C32C(=O)c2ccccc2C3=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1,-37.27970886,67.49086761,8,0,8.64307503,0.522622129,4.06022645,4.58284858,2.586370657,0.386642184
FOWVOD_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1c(Cl)nccc1,-18.34095192,-136.0729523,2,0,8.432866973,0.323870071,4.054498451,4.378368522,2.364054537,0.423002086
FOXCUR_spec_0_LB_E,CC1(C)[C@H]([C@]23N[C@H]4[C@@H](C(C)C)[C@H]3[N+]([O-])=O)CC[C@]1(C)[C@H]2OC4=O,41.60517502,65.83835602,8,0,9.174132693,-0.456525641,4.815329167,4.358803526,1.972779795,0.506898947
FOZBUU_spec_0_LB_E,O=C1N[C@H](C(=O)[C@@]1(C(=O)OC)C)COC(C)(C)C,46.51476669,-28.24176216,8,0,9.613188616,-1.239669704,5.42642916,4.186759456,1.615146372,0.619138932
FUBXEH_spec_0_BA_2H,O=C(NC(=S)Nc1cc(C)ccc1)CCCBr,28.84838867,-68.5934906,2,0,7.964313894,-0.286209495,4.125261694,3.839052199,1.786349919,0.559800736
FUDJEU_spec_0_BA_2H,c1ccccc1NC(=O)Nc1ccc(cc1)C#C,-42.30066681,-117.9403,2,0,7.813726011,-0.873649176,4.343687594,3.470038418,1.386053481,0.721472882
FUDPIF_spec_1_BA_2H,S=C(Nc1cccc2c1[nH]cc2)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)NCc1ccccc1,-5.638671398,55.54806519,2,0,7.501067037,0.255868785,3.622599126,3.878467911,2.076204517,0.481648119
FUHQEF_spec_0_BA_2H,s1c(NC(=O)NC(=O)c2c(F)cccc2F)nnc1c1c(Cl)cc(Cl)cc1,-56.38782501,-112.8710938,2,0,8.238768064,0.212194489,4.013286787,4.225481277,2.224447562,0.44954982
FUMQIN_spec_0_BA_2H,C(=O)(O)CNC(=O)Nc1ccccc1,19.71254539,-122.1101303,2,0,8.067635576,-1.871654446,4.969645011,3.097990565,0.965616812,1.035607487
FUMWOB_spec_0_LB_E,Brc1ccc([C@H]2[C@H]([N+]([O-])=O)[C@H](c3ccccc3)N[C@]24c5c(N(Cc6ccccc6)C4=O)cccc5)cc1,-26.00016212,90.94442749,8,0,8.222658916,-0.644175449,4.433417182,3.789241734,1.619332484,0.617538405
FUWHUB_spec_1_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccccc2,-21.32350922,-133.4196625,2,0,8.433656103,0.375163558,4.029246273,4.404409831,2.407252454,0.415411353
FUWKIR_spec_0_LB_E,s1cc2[C@@H]3N[C@@H]([C@H]4C(=O)N(C(=O)[C@@H]34)c3ccccc3)c2c1,-68.44833374,-66.67073059,8,0,8.661252245,-1.043938111,4.852595178,3.808657067,1.494650607,0.669052684
FUXVEB_spec_0_BA_2H,P1(OCCNC(=S)Nc2ccccc2)N(c2ccccc2)CCN1c1ccccc1,-8.191096306,21.68122101,2,0,7.679084009,-1.06434666,4.371715335,3.307368674,1.251075003,0.799312589
GAFQAI_spec_0_LB_E,[C@@H]1(N[C@H](CC1(C)C)Cc1ccccc1)c1ccccc1,29.61901283,36.02510452,8,0,8.27117684,-1.828986972,5.050081906,3.221094934,1.027255871,0.973467301
GAJTIY_spec_1_BA_2H,S=C(Nc1ccc(C(O)=O)cc1)Nc2ccc([N+]([O-])=O)cc2,-29.79523849,-123.1542511,2,0,8.632136048,0.603303927,4.01441606,4.617719988,2.655845528,0.376527923
GECKOO_spec_0_LB_E,O=C(C1)N[C@H](CC=C)[C@@H]1OS(=O)(C)=O,25.49136353,-89.06317139,8,0,9.642332024,-1.782618748,5.712475386,3.929856638,1.351758402,0.739777166
GENTUP_spec_0_BA_2H,S=C(Nc1c(cccc1)C)NC(=O)c1ccccc1,-49.47499466,-83.1672821,2,0,7.966245903,0.140383607,3.912931148,4.053314755,2.099367441,0.476333957
GEQDEN_spec_0_LB_E,S(=O)(=O)(NC[C@H]1NCCC1)C(F)(F)F,41.34753799,-102.2837219,8,0,9.499308911,-2.320887432,5.910098172,3.589210739,1.089866307,0.917543733
GERHER_spec_1_LB_C,c1cc2[C@H]3[N@@](CCc2cc1)[C][N@]1[C@@H]3c2ccccc2CC1,-15.55307388,-0.572870672,7,0,7.777943022,-1.362039366,4.569991194,3.207951828,1.125927217,0.888156876
GESYAF_BA_PA,[P@]1(=O)(O)OC([C@H]2[C@H](C(O1)(c1ccccc1)c1ccccc1)OC(O2)(C)C)(c1ccccc1)c1ccccc1,9.438773155,111.0552139,3,0,8.753825424,-1.388516057,5.07117074,3.682654684,1.337161201,0.747852988
GIHMER_spec_0_BA_2H,c1(ccccc1)C(=S)NC(=O)NCCCCCC,44.92205811,-45.2779007,2,0,8.699076089,0.320033264,4.189521413,4.509554676,2.427017477,0.412028347
GINDEN_spec_0_BA_2H,S=C(Nc1c([N+]([O-])=O)cccc1)NC(C(C)(C)C)=O,31.8699646,-61.72046661,2,0,8.464976424,0.308386785,4.078294819,4.386681604,2.359193775,0.423873618
GINJOD_spec_1_BA_1H,Oc1c(c2c(O)ccc3ccccc23)c2ccccc2cc1/C=N/C(C)(C)C,-49.48703384,49.97439194,1,0,7.127536163,-0.141336006,3.634436085,3.493100078,1.678630174,0.595723832
GIPRAA_spec_0_LB_E,S1[C@H](N(C(=O)C1)c1ccccc1)[C@@H]1NC[C@@H](O)[C@H]1O,7.759584904,-58.44522476,8,0,8.309327221,-1.40821711,4.858772166,3.450555056,1.225240636,0.816166205
GIQJAU_spec_0_BA_2H,O=C(Nc1ncccc1c1ccccc1)Nc1ccccc1,-62.01253128,-33.43607712,2,0,7.780310413,-0.483165601,4.131738007,3.648572406,1.610954105,0.620750149
GIRFAP_spec_0_LB_E,N1C(=O)[C@H]([C@H]2OC(=O)[C@@]12CC(C)C)C,46.78793716,-34.51776505,8,0,9.515581328,-2.075059654,5.795320491,3.720260837,1.19409623,0.837453444
GIRTAD_spec_0_BA_2H,S=C(Nc1ccccc1)Nc2c([N+]([O-])=O)cccc2,-22.62039757,-133.3430786,2,0,8.184590168,0.602759699,3.790915235,4.393674934,2.546137045,0.392751836
GISTOS_spec_0_BA_2H,c1ccccc1NC(=S)Nc1c(/N=C/c2c3ccccc3cc3ccccc23)cccc1,-52.30155182,56.02618408,2,0,7.141604456,1.087721252,3.026941602,4.114662854,2.796626534,0.357573665
GIWMEF_spec_0_BA_1H,Clc1ncc(COCc2c(O)c(c3c(c2)cccc3)c2c(O)c(cc3ccccc23)COCc2ccc(Cl)nc2)cc1,-48.55982971,84.54090881,1,0,7.841862598,-0.39834767,4.120105134,3.721757464,1.680961792,0.594897519
GIYGUR_spec_0_BA_2H,N(C(=S)NC(=O)OCC)c1ccc(cc1)Cl,15.69320774,-116.7583313,2,0,8.09903753,-0.335897509,4.21746752,3.88157001,1.786212422,0.559843828
GOBROG_spec_1_BA_PA,P1(=O)(Oc2cccc3c2C2(CC3)CCc3cccc(O1)c23)O,-36.66550064,-17.32946396,3,0,8.495670882,-1.47883069,4.987250786,3.508420096,1.234047785,0.810341392
GODGIS_spec_0_LB_E,O1C/C(=C\C[C@@H]2C(=O)O[C@H]1[C@@]1([C@H]2[C@H](N[C@H]1c1ccccc1)C(=O)OC)C(=O)OC)/c1ccc(cc1)Cl,-10.14676762,75.78523254,8,0,8.445411428,-0.734490082,4.589950755,3.855460673,1.61925234,0.61756897
GOHBAH_spec_0_BB,O([C@@H]([C@H]1[N@]2CC[C@@H](C1)[C@H](C2)C=C)c1ccnc2c1cccc2)c1ccccc1,12.30248356,70.80528259,4,0,7.970164344,-0.181690511,4.075927428,3.894236917,1.860322765,0.537541129
GOHHUJ_spec_0_LB,c1c2c(ccc([C@@H](c3cc(Cl)ccc3)C(C)C)[n+]2[O-])ccc1,-14.1176033,1.545890808,6,0,7.579299809,0.082096791,3.748601509,3.8306983,1.957296532,0.510908789
GOHMUO_spec_0_BA_2H,O=N(=O)c1cc(c(cc1)NC(=S)NC(=O)OC)OC,16.4305687,-113.6640091,2,0,8.267857049,0.440416493,3.913720278,4.354136771,2.422056978,0.412872203
GOJNAV_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)NC(c2ccccc2C)=O,-40.94775772,-87.57186127,2,0,8.580951406,0.68795859,3.946496408,4.634454998,2.721169729,0.367489021
GOJWAF_spec_0_LB_E,O(C)CCCN1C(=O)[C@@]2(N[C@@H]3c4ccccc4NC(=O)[C@@H]3[C@@H]2C1=O)Cc1ccccc1,-17.19395828,77.06336975,8,0,8.234387029,-1.062115326,4.648251177,3.586135851,1.383355789,0.722879832
GOLFET_spec_0_BA_2H,S=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(cc1)Cl,-55.52225113,-129.9900055,2,0,8.1791751,0.485070399,3.847052351,4.332122749,2.439177558,0.409974254
GONJOI_spec_0_BA_2H,S=C(NCc1cc(cc(c1)C(C)(C)C)CNC(=S)NCC)NCC,49.43267441,34.6337471,2,0,7.985076191,-1.339481116,4.662278653,3.322797538,1.184075888,0.844540464
GUDBEM_spec_0_LB_E,N1[C@@H]2C[C@@H]3[C@@](O)(c4ccccc4)[C@]1([C@H](C2=O)C3)C(=O)OC(C)(C)C,15.96866131,38.92599106,8,0,8.554257024,-1.317167769,4.935712396,3.618544628,1.326441268,0.75389693
GUGFEV_spec_0_LB_E,O[C@@H]1C[C@@H]2CCN[C@@H]2c2c1oc(=O)c1cc3c(OCO3)cc21,-33.98126984,-13.6062479,8,0,7.756010634,-0.415218737,4.085614686,3.670395948,1.64868783,0.606542962
GUHLUQ_spec_0_LB_E,P(=O)(OCC)(OCC)[C@@]1(N[C@@H](CC1(C)C)C(C)C)C,29.53289032,14.03983879,8,0,8.137922619,-2.653138614,5.395530617,2.742392003,0.696939229,1.434845333
GUNWUH_spec_0_BA_2H,S=C(Nc1nc(cc(c1)C)C)Nc1ccccc1C,-20.34166908,-50.76833725,2,0,7.698186411,-0.485913952,4.092050182,3.60613623,1.58896127,0.62934196
GUNXAO_spec_0_BA_2H,N(C(=S)Nc1cc(C)ccc1)c1nc(C)cc(c1)C,-20.58096123,-51.99872208,2,0,7.669015792,-0.436334783,4.052675287,3.616340504,1.613492041,0.619773742
GUPGOP_spec_0_LB_E,O=S(O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@]3(C(OC)=O)NC(CC3)=O)(c4ccc(C)cc4)=O,13.34542465,31.47531128,8,0,9.175602109,-0.403300145,4.789451127,4.386150982,2.008405549,0.497907407
GUQJOS_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1[C@@H](C(=O)OC)N[C@H](C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(cc1)OC,31.22526741,110.6430054,8,0,7.860420772,-1.138225609,4.49932319,3.361097582,1.255408478,0.796553487
GUQJUY_spec_0_LB_E,C(C)(C)(C)OC(=O)C1([C@H](N[C@H]([C@@H]1c1ccccc1)C(=O)OC)c1cccc2ccccc12)C(=O)OC(C)(C)C,31.75689125,111.7407303,8,0,7.947252346,-0.474240262,4.210746304,3.736506042,1.657838824,0.603194946
GUQKAF_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1[C@@](C)(C(=O)OC)N[C@H](C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccccc1,31.46517563,111.0257339,8,0,8.309844238,-1.079612255,4.694728247,3.615115991,1.391887128,0.718449061
GURXOI_spec_0_BA_2H,O=C(NCC#C)NCC#C,44.82197571,-125.1411438,2,0,9.659774531,-2.42839967,6.0440871,3.615687431,1.081486367,0.924653357
GUTBAZ_spec_1_BA_2H,O=C(Nc1ccccc1C#CC#Cc1c(NC(=O)Nc2ccc(C)cc2)cccc1)Nc1ccc(C)cc1,-51.89548874,41.27865219,2,0,7.65576384,0.273311292,3.691226274,3.964537566,2.12904289,0.469694624
HABNIJ_spec_2_LB_C,N1([C]N(C(=C1C)C)CCCCCC)CCCCCC,51.98700714,39.79674911,7,0,7.761262434,-2.57740929,5.169335862,2.591926572,0.649801399,1.538931743
HACGAT_spec_0_LB_E,N1C(=O)C[C@@H]2OC(=O)C[C@H]12,40.50987244,-119.4332047,8,0,9.980324811,-2.134870309,6.05759756,3.922727251,1.270123092,0.787325265
HAMQOC_spec_0_LB,[O-][n+]1ccccc1c1[n+]([O-])c(c2[n+]([O-])cccc2)ccc1,-35.94927979,-125.2591171,6,0,7.799875409,-0.495111405,4.147493407,3.652382002,1.608187522,0.621818032
HASCIN_spec_0_BA_2H,N(/N=C(\N(C)c1ccccc1)/C(NC(=O)Nc1ccccc1)(C)C)C(=O)c1c(cccc1)O,-0.169730633,56.45547485,2,0,7.546754976,-0.607902654,4.077328815,3.469426161,1.476078878,0.677470571
HAWLIB_spec_0_BA_2H,N(C(=O)N[C@H]1[C@@H](C(=O)OC(C)(C)C)CC1)[C@@H]1CC[C@@H]1C(=O)OC(C)(C)C,26.00175095,17.2762146,2,0,8.90974674,-2.36227597,5.636011355,3.273735385,0.950791499,1.051755302
HCYIPP01_spec_0_BB,N#CC1(C#N)C(C#N)(C#N)C(C#N)(C#N)C(C#N)=C1N=P(c2ccccc2)(c3ccccc3)c4ccccc4,-74.06750488,31.32463646,4,0,8.829500325,0.63759029,4.095955017,4.733545307,2.735192535,0.365604976
HEPYEJ_spec_1_LB_E,S1[C@@]2([C@@H]([C@]3(c4c(N(Cc5ccccc5)C3=O)cccc4)NC2=S)c2ccccc2Br)C(=O)N(C1=O)Cc1ccccc1,-27.55942345,94.10248566,8,0,8.34081081,-0.281093752,4.310952281,4.029858529,1.883546686,0.530913307
HEQRIG_spec_0_LB_E,N1[C@H](C(=O)OCC)C[C@H]2[C@@H](O)CCC[C@@H]12,46.42218018,-24.97931862,8,0,8.71115795,-2.511095111,5.611126531,3.10003142,0.856351639,1.167744597
HETDIU01_spec_0_BA_2H,N(C(=S)NC(=O)c1ccccc1)c1ccc(cc1)C,-50.00608444,-83.78120422,2,0,7.811195351,0.151159321,3.830018015,3.981177336,2.069151231,0.483289952
HEVSIN_spec_0_LB_E,FC(F)(F)[C@@H]1N[C@]2(C(=O)N(c3c2cccc3)Cc2ccccc2)[C@]2(C(=O)Nc3c2cccc3)[C@H]1C(=O)OCC,-28.57382393,90.11585236,8,0,7.924013812,-0.576936082,4.250474947,3.673538865,1.587456456,0.629938538
HIDKAH_spec_0_BA_2H,S=C(Nc1ccc(F)cc1)NC(=O)OCC,15.38329029,-116.2377319,2,0,8.124888359,-0.50980556,4.31734696,3.807541399,1.678967621,0.595604101
HIDXEA_spec_0_BA_2H,c1cc(ccc1[C@@H]1[C@@H](C(=O)NC(=O)N[C@@H](C)C(=O)OCC)SC(=C1C#N)N)OC,-21.43612671,-12.67735958,2,0,8.133596007,-0.726707622,4.430151814,3.703444193,1.547971657,0.64600666
HIDXIE_spec_0_BA_2H,c1cc(ccc1[C@@H]1C(=C(N)S[C@H]1C(=O)NC(=O)N[C@@H](CCc1ccccc1)C(=O)OCC)C#N)OC,-14.58400822,48.78654861,2,0,8.151473896,-0.668992244,4.41023307,3.741240826,1.58686431,0.630173603
HIFZUR_spec_1_BA_2H,N(C(=O)NC(=O)Nc1ccccc1)c1ccccc1,-36.23452759,-93.0149231,2,0,8.277734787,-1.381032922,4.829383855,3.448350933,1.231122283,0.812266997
HIGHEK_spec_0_BA_1H,Oc1c(c2ccccc2cc1)c1c(O)c(c(c2ccccc12)c1c(O)ccc2ccccc12)O,-57.21969604,82.71809387,1,0,7.260735961,-0.214779572,3.737757767,3.522978194,1.660270158,0.602311615
HIMPEZ_spec_0_BA_2H,O=C=N[C@@]1(CC[C@H](CNC(=O)Nc2[nH]c(cc(=O)n2)C)CC1)C,46.77349472,-2.442938328,2,0,8.608815879,-1.597907772,5.103361825,3.505454053,1.203932676,0.830611229
HIRDOC_spec_0_BA_2H,Clc1c(NC(=S)NC(=O)C(C)(C)C)ccc(Cl)c1,32.63154602,-65.63466644,2,0,8.258714019,-0.156030162,4.207372091,4.051341929,1.950549068,0.512676157
HIRGAR_spec_0_BA_2H,c1(ccccc1)NC(=S)NC(=O)C1CCCCC1,35.28017807,-29.90096092,2,0,8.01130798,-0.349612054,4.180460017,3.830847963,1.75523699,0.569723636
HITFOG_spec_1_BA_2H,S(=O)(=O)(Nc1ccccc1NC(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1,-42.6479187,31.51932526,2,0,8.12295635,-0.223215106,4.173085728,3.949870622,1.869297559,0.534960309
HITGAT_spec_2_BA_2H,S(=O)(=O)(Nc1c(NC(=O)Nc2ccccc2)cccc1)c1ccccc1,-50.03709412,-13.01080894,2,0,8.031199512,-0.066232545,4.048716029,3.982483484,1.958667215,0.510551253
HIWXES_spec_0_LB_E,O=C1N(C)c2c([C@@]13[C@@H]4c5ccccc5OC[C@]4([N+]([O-])=O)C(N3)=S)cccc2,-35.56623077,10.2315712,8,0,8.567645032,-0.163513297,4.365579164,4.202065868,2.022338491,0.494477064
HIXGIH_spec_0_BA_2H,N(c1c(C)cccc1C)C(=O)Nc1c(C)cccc1C,-12.33380413,-16.82819939,2,0,8.086275384,-1.77856425,4.932419817,3.153855567,1.008308833,0.991759635
HIXHAA_spec_0_BA_2H,s1c(CNC(=O)NCc2sccc2)ccc1,9.259609222,-123.3440018,2,0,8.558093831,-1.668058759,5.113076295,3.445017536,1.160568036,0.861647029
HIXNUX_spec_0_BA_2H,S(=O)(=O)(NCC(C)C)NCC(C)C,51.62049103,-19.80486107,2,0,9.577215146,-2.064719322,5.820967234,3.756247912,1.211946212,0.825119127
HIXQOW_spec_0_BA_2H,N(c1ccccc1)C(=S)NC,26.87927818,-125.1403122,2,0,7.954191253,-0.991093574,4.472642414,3.481548839,1.355035927,0.737987813
HIYREP_spec_0_LB_E,c1(ccccc1NC(=O)[C@@]1(C[C@@H](C(=O)N1)c1ccccc1)C)CC(OC)OC,11.51099968,36.72485352,8,0,8.153161003,-1.401713585,4.777437294,3.375723709,1.192638423,0.838477095
HMPYRO10_spec_0_LB,c1(CO)[n+](cccc1)[O-],45.92982483,-129.0660553,6,0,8.183909883,-0.819961086,4.501935485,3.681974399,1.50567856,0.664152381
HMSPYR_spec_0_LB_E,CC(C)C[C@@H]1[C@]2(C(=O)Nc3c2ccc(c3)O)CCN1,34.74974442,-3.356111765,8,0,7.792664389,-1.50528017,4.648972279,3.143692109,1.062901593,0.940820869
HOBXOM_spec_0_BA_2H,Clc1ncc(cc1)C(=O)NC(=O)NC(C)(C)C,32.85247421,-70.14138031,2,0,9.46096805,0.175132564,4.642917743,4.818050307,2.499894468,0.400016886
HODSOL_spec_0_BA_2H,Clc1cc(NC(=S)NC(=O)C(C)(C)C)c2[nH]c3c(c2c1)cc(Cl)cc3NC(=S)NC(=O)C(C)(C)C,15.42600632,53.36965942,2,0,7.423868298,0.150859996,3.636504151,3.787364147,1.972241277,0.507037355
HOFCUB_spec_0_BA_2H,O(C(=O)CNC(=S)NC(=O)c1ccccc1)CC,5.32830143,-94.2099762,2,0,8.533467515,-0.106178879,4.319823197,4.213644318,2.055037629,0.486609095
HOFDAI_spec_0_BA_2H,Fc1c(C(=O)NC(=O)Nc2cc(Cl)c(OCCCC(=O)OCC)c(Cl)c2)c(ccc1)F,-24.84105492,-15.30022526,2,0,8.156154256,0.016598953,4.069777652,4.086376605,2.051521629,0.487443069
HOJGOC_spec_0_BB,O=C(c1ccc([N+]([O-])=O)cc1)N=P(C)(C)C/N=C2[C@@]3(C)C(C)(C)[C@H](CC3)C/2,40.30055618,49.99938583,4,0,8.805418237,0.078069504,4.363674366,4.44174387,2.260605049,0.442359447
HOLKAW_spec_0_BA_2H,O=C1C(=C(NCCN(C)C)C1=O)NCCN(C)C,46.11478043,-14.50466728,2,0,7.460440418,-1.533580025,4.497010222,2.963430197,0.976417453,1.024152116
HOLKEB_spec_2_BA_2H,Clc1c(cc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2)cc1)C(F)(F)F,-67.62186432,-23.23588371,2,0,8.369246722,-0.500091091,4.434668906,3.934577816,1.745440631,0.572921234
HQUINO10_spec_0_LB,c12ccc[n+](c2c(ccc1)O)[O-],28.98525238,-136.2774353,6,0,7.693288359,0.195786016,3.748751172,3.944537188,2.07527426,0.481864021
HUBYUA_spec_0_BA_2H,ClCCCC(=O)NC(=S)Nc1cc(ccc1)C,28.22528267,-69.12068939,2,0,7.964177837,-0.302155374,4.133166606,3.831011231,1.775472471,0.563230361
HUKDOH_spec_0_LB_E,S(=O)(=O)(NC[C@@H]1NC(=O)C[C@H]1[Si](c1ccccc1)(C(C)C)C(C)C)c1ccc(cc1)C,48.55656815,59.85403061,8,0,9.026265951,-0.622569598,4.824417774,4.201848177,1.829809204,0.546505066
HUKPUA_spec_1_BA_2H,S=C(NC(=O)c1ccccc1)N[C@H](C(=O)O)CO,10.97859383,-109.6787796,2,0,8.63314287,0.046014476,4.293564197,4.339578673,2.193043145,0.455987381
HULDOK_spec_0_LB_E,O(c1ccc2NC(=O)[C@]3(N[C@@H]([C@H]([C@]43CN(C/C(=C\c3ccc(cc3)C)/C4=O)/C=C/c3ccccc3)c3ccc(cc3)C)Cc3ccccc3)c2c1)C(F)(F)F,34.77590179,128.25,8,0,6.78611474,0.347299085,3.219407827,3.566706913,1.975735738,0.506140564
HULQIO_spec_0_BA_2H,c1(cc(ccn1)C)NC(=S)Nc1c(C)cccc1,-26.20175743,-75.14065552,2,0,7.866434491,-0.650243591,4.258339041,3.60809545,1.528571663,0.654205507
HULQOU_spec_0_BA_2H,c1(c(cccn1)C)NC(=S)Nc1ccc(cc1)C,-27.04627037,-75.13040924,2,0,7.613885497,-0.427654347,4.020769922,3.593115575,1.605473552,0.622869183
HUNMUZ_spec_0_LB_E,O(CC1(N[C@H](c2ccc(cc2)Br)[C@@H](C1=C)COC(=O)c1ccc(Cl)cc1)COC(=O)c1ccc(cc1)Cl)C(=O)c1ccc(Cl)cc1,-21.50778008,100.5334091,8,0,8.630911535,-0.116872959,4.373892247,4.257019288,2.071634622,0.482710604
HURYAU_spec_0_BA_2H,S=C(Nc1ccccc1)NC(=O)c1ccccc1,-42.53358078,-119.4198914,2,0,8.019226497,0.191949209,3.913638644,4.105587853,2.153475723,0.464365579
HUVZIJ_spec_0_BA_2H,O=C(OC)C[C@H](NC(=O)N[C@H](C(=O)OC)CC(=O)OC)C(=O)OC,13.09502125,-26.80833435,2,0,9.317700034,-2.457243752,5.887471893,3.430228141,0.999279938,1.000720581
HUVZOP_spec_0_BA_2H,O=C(N[C@@H](CCC(=O)OC)C(=O)OC)N[C@@H](CCC(=O)OC)C(=O)OC,16.43201447,-23.9965229,2,0,9.37266706,-2.473298478,5.922982769,3.449684291,1.004588581,0.995432378
HUWWOO_spec_0_BB,[C@H]1(C[C@@H](C[C@H](C2)C1)C3)CC32N=P(c4ccccc4)(c5ccccc5)c6ccccc6,33.7710228,79.80296326,4,0,7.187918257,-0.829512287,4.008715272,3.179202985,1.260669683,0.793229197
HUWXIJ_spec_0_BB,Cc1cc(C)cc(C)c1P(c2ccccc2)(c3ccccc3)=NC45C[C@H]6C[C@H](C[C@H](C6)C5)C4,36.40089035,92.99913025,4,0,7.179346667,-0.83054632,4.004946493,3.174400173,1.258046328,0.794883287
ICAKAY_spec_0_BA_2H,N(C(=O)Nc1nc(C)ccc1)c1nc(C)ccc1,-24.87456894,-84.63021851,2,0,8.008886165,-0.894084937,4.451485551,3.557400614,1.421446726,0.703508602
IDAZOD_spec_1_BA_2H,S=C(Nc1ccc(Cl)cc1)NC(=O)c1cccc(c1)C(=O)NC(=S)Nc1ccc(cc1)Cl,-64.33049774,-20.0424881,2,0,8.239203446,0.92584064,3.656681403,4.582522043,2.87138883,0.348263527
IDEYUN_spec_0_BA_2H,S=C(NC(=O)c1ccco1)Nc1ccccc1C(=O)OC,-30.41378021,-118.1136322,2,0,8.032233545,0.034531265,3.99885114,4.033382405,2.034105929,0.491616482
IDUSIK_spec_1_BA_2H,N(C(=O)Nc1nc2c(Cl)cccc2s1)CCCC,29.87348938,-72.16548157,2,0,8.010328369,-0.88072414,4.445526255,3.564802115,1.429281191,0.699652389
IFAFEB_spec_0_BA_2H,O=C(c1c(F)cccc1F)NC(NC2=NC(OC)=CC(OC)=N2)=O,-34.55725479,-87.49803925,2,0,8.92433205,-0.749674042,4.837003046,4.087329004,1.726922459,0.579064795
IJUWIU_spec_0_BA_2H,c1(c(OCC)ccc(c1)C(=O)NC(=S)Nc1ccccc1OC)Cl,-38.67939758,-48.78657532,2,0,7.654566539,0.028327066,3.813119736,3.841446803,1.934992153,0.516797961
IKADII_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1)CCCCl,10.7631588,-99.52487946,2,0,8.103500199,-0.229555362,4.166527781,3.936972419,1.860032219,0.537625096
IKIJIY_spec_0_LB_E,C1(=C2C(=C(C)CC[C@@H]3C(=C)C(=O)N[C@@H]23)CC1=O)c1ccccc1,-20.50421524,16.40295982,8,0,8.108615942,0.041905554,4.033355194,4.075260748,2.058800846,0.485719637
ILUMAE_spec_2_LB_C,[C]1N([C@H]2[C@@H](N1c1c(cc(cc1C)C)C)c1cccc3cccc2c13)c1c(C)cc(cc1C)C,-1.951823592,98.53460693,7,0,7.454589967,-0.524499716,3.989544842,3.465045126,1.504750316,0.66456208
IMIBUB_spec_0_LB_E,Clc1ncc([C@@H]2[C@H]3CC[C@@H]([C@H]2O)N3)cc1,12.40733433,-67.5694809,8,0,8.841201226,-1.06570723,4.953454228,3.887746998,1.525660279,0.655453913
IMICAI_spec_0_LB_E,[C@@H]12[C@H](O)[C@H]([C@@H](CC1)N2)c1ccc(nc1)Cl,12.45324707,-67.34067535,8,0,8.681470314,-0.904207577,4.792838946,3.888631368,1.577504908,0.633912449
INEDAH_spec_0_BB,O[C@H]([C@@H]1[N@@]2(C[C@H](C=C)[C@@H](CC2)C1)[BH3])c1ccnc2c1cc(OC)cc2,42.4526825,53.10860443,4,0,7.945102646,-0.280114141,4.112608394,3.832494252,1.785729492,0.559995231
IPOFIC_spec_0_BA_2H,S(=O)(=O)(NC1CCCCC1)NC1CCCCC1,54.2841568,4.607644081,2,0,9.248093276,-2.548891744,5.89849251,3.349600766,0.951075658,1.051441062
IPOTAL_spec_0_LB_E,O(C(=O)[C@]1(C[C@@]2(N[C@H]1Cc1ccccc1)C(=O)Nc1c2cccc1)C1(C(=O)c2c(C1=O)cccc2)O)CC,-9.314556122,78.71699524,8,0,8.421791934,-0.071892516,4.246842225,4.174949709,2.052137111,0.487296874
IPUBAZ_spec_0_BA_2H,S=C(N[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)NC(=O)c1ccc(C)cc1,66.17842865,28.12518501,2,0,8.144861526,-0.158696879,4.151779202,3.993082323,1.920225723,0.520772109
IPUCUU_spec_0_BA_2H,S=C(N[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)NC(=O)C(C)(C)C,49.89023209,48.30531693,2,0,8.176943765,-1.063203782,4.620073774,3.556869992,1.369169061,0.730369995
IQEYIO_spec_0_LB_E,O=C(OCC1)[C@]21N[C@H](c3ccc(Br)cc3)[C@H]([N+]([O-])=O)[C@H]2c4ccccc4,-25.37587738,24.22360229,8,0,8.887242913,-0.885268444,4.886255679,4.000987235,1.638053748,0.610480579
IQEYIP_spec_0_BA_2H,S=C(Nc1ccccc1c1nc2c(cc1)cccc2)Nc1ccc(cc1)OC,-44.71516418,23.21147156,2,0,7.38811252,0.399490549,3.494310985,3.893801534,2.169482117,0.460939499
IQOSIQ_spec_0_BB,CC(O1)(C)CC(C#N)=C1N=P(c2ccccc2)(c3ccccc3)c4ccccc4,-62.73972321,44.09438324,4,0,6.774713163,-0.374211159,3.574462161,3.200251002,1.432608042,0.698027633
IQUJAH_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,-32.67614365,-34.83013153,2,0,8.516297122,0.018558174,4.248869474,4.267427648,2.14303344,0.466628276
IQUVIC_spec_0_BB,O=C(OC(C)(C)C)N=P(c1ccccc1)(c2ccccc2)c3ccccc3,-10.98419285,19.79133797,4,0,8.361790799,-0.655223277,4.508507038,3.853283761,1.646642183,0.607296479
IRAGEO_spec_0_BA_PA,c12ccc3ccccc3c1-c1c(ccc3c1cccc3)OP(=O)(NCc1ccc(cc1)Cl)O2,-67.65648651,33.03809357,3,0,7.88371373,0.109008864,3.887352433,3.996361297,2.05421349,0.486804319
IRIPUV_spec_0_LB_E,N1=C([C@H]2[C@H]([C@@H]3C(=O)N[C@H]2C3)O1)c1ccccc1,5.872485638,-69.72555542,8,0,8.468432271,-0.376551339,4.422491805,4.045940466,1.850725222,0.540328725
IROMIM_spec_0_LB_E,C1(=O)[C@H]([C@@H]([C@@H](COC(=O)C(C)(C)C)N1)Cc1ccc(cc1)OC)C1(C)OCCO1,25.56324387,18.60609818,8,0,8.17430426,-1.508028521,4.84116639,3.333137869,1.147430925,0.871512157
ISAFUF_spec_0_LB,[n+]1(cccc(c1)/C(=C(\Br)/C(O)(C)C)/Br)[O-],23.57082748,-102.4938889,6,0,8.202685749,-0.241038572,4.221862161,3.980823588,1.87677331,0.532829402
ISAFUG_spec_0_BA_1H,OC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[C@@H]1OC(O[C@H]1C(O)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C(C)C)C(C)C,83.66843414,129.6207123,1,0,7.85201245,-1.335453829,4.593733139,3.258279311,1.155529037,0.865404475
ISEQIJ_spec_0_BA_2H,Clc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,35.44090652,-30.72400856,2,0,8.054764584,-0.137934582,4.096349583,3.958415001,1.912562515,0.522858726
ISUZAA_spec_0_BA_2H,ClCCNC(=O)NC(c1cccc(c1)C(NC(=O)NCCCl)(C)C)(C)C,38.67072296,30.67684364,2,0,8.477330399,-1.597962195,5.037646297,3.439684102,1.174301055,0.851570384
ITALAS_spec_0_LB_E,O(C)C(=O)[C@@H]1N[C@@H]([C@@H]2[C@H]1[C@@H]1N([C@H](C2=O)C[C@H]1C#N)Cc1ccccc1)c1ccccc1,-17.7742691,77.95614624,8,0,8.629986347,-1.223560556,4.926773452,3.703212896,1.391761351,0.718513989
ITEQED_spec_0_BB,Cc1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c(C)ccc1,-63.72229767,45.72634506,4,0,6.851340463,-0.751524418,3.80143244,3.049908023,1.223478135,0.817341946
IVIMAC_spec_0_LB_E,s1c([C@@H]2N/C(=N\S(=O)(=O)c3ccc(cc3)OC)/C[C@@]2(O[Si](C)(C(C)(C)C)C)C(=O)OC(C)(C)C)ccc1,41.69080734,87.3444519,8,0,8.282578416,-0.989270411,4.635924413,3.646654003,1.434243123,0.69723186
IXOLOW_spec_1_LB_C,N1([C]N([C@H]2[C@@H]1c1cccc3cccc2c13)c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C,45.24092865,116.1578445,7,0,7.664444277,-0.412252695,4.038348486,3.626095791,1.627963848,0.614264255
IYOGUZ_spec_0_BB,c1cnc2c(c1[C@@]([C@@H]1C[C@H]3[C@H](C[N@@]1CC3)C=C)(O)C(F)(F)F)cc(OC)cc2,27.98834991,46.73781586,4,0,7.926462838,-0.293556572,4.110009705,3.816453133,1.771931888,0.564355778
JAFCIC_spec_0_LB_E,N1C(=O)[C@H](C[C@H]1Cc1ccc(cc1)Cl)C,12.12226868,-62.67644501,8,0,8.976414668,-1.146769988,5.061592328,3.91482234,1.513934051,0.660530754
JAFCOI_spec_0_LB_E,N1C(=O)[C@@H](C[C@H]1Cc1ccc(cc1)Cl)C,12.07862091,-62.6118927,8,0,8.903216005,-1.185056426,5.044136216,3.859079789,1.47621874,0.677406385
JAGTEQ_spec_0_BA_1H,[C@@]1(O)(C[C@@H](CC[C@H]1C(C)C)C)Cc1c(O)c(c2c(cccc2)c1)c1c(c(C[C@]2(O)C[C@@H](CC[C@H]2C(C)C)C)cc2c1cccc2)O,68.94202423,121.8913193,1,0,6.848700957,-0.891554277,3.870127617,2.97857334,1.146202402,0.872446261
JARQID_spec_0_LB,P(=O)(n1c2ccccc2nc1/N=C(/OCC)\CC)(N(C)C)N(C)C,43.01176071,10.28240871,6,0,7.571571772,-1.099204463,4.335388117,3.236183655,1.207837034,0.827926262
JAXGOF_spec_0_BA_2H,n1(n(c(c(c1=O)NC(=S)NC(=O)c1ccccc1)C)C)c1ccccc1,-54.01171494,-33.90738678,2,0,7.630620508,0.021442582,3.804588963,3.826031545,1.923797489,0.519805232
JECLAH_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1N[C@@H]([C@@]([C@H]1[C@H](O)c1ccc(Cl)cc1)(C(F)(F)F)C)C(=O)OC,-12.45492363,40.66636276,8,0,8.506201693,-0.906683815,4.706442754,3.799758939,1.533872688,0.65194459
JEDKUZ_spec_1_BA_2H,O=C(Nc1c[n+]([O-])ccc1)Nc1ccc[n+]([O-])c1,-9.494650841,-133.9064789,2,0,8.168644289,-0.5471396,4.357891944,3.810752344,1.666153454,0.600184813
JEDRUG_spec_0_BA_2H,O=C(Nc1c(F)cccc1F)Nc1ccnc(Cl)c1,2.243353605,-144.7031097,2,0,8.901909857,-0.848859592,4.875384725,4.026525133,1.662730796,0.601420268
JEDSOB_spec_0_BA_2H,Clc1cc(NC(=O)Nc2c(F)c(F)c(F)cc2)ccn1,2.14597249,-145.9421997,2,0,8.750696113,-0.595630313,4.673163213,4.0775329,1.778910108,0.562141952
JEDSUH_spec_0_BA_2H,Clc1nccc(NC(=O)Nc2c(F)c(F)c(c(c2)F)F)c1,2.684457779,-147.4552917,2,0,8.921719756,-0.447028863,4.684374309,4.237345447,1.916488227,0.521787708
JIRCEV_spec_0_BA_2H,O=C(NC(=S)Nc1c(OC)cccc1)c1cccc2ccccc12,-60.33080292,-28.76096725,2,0,7.658729883,0.208276048,3.725226917,3.933502965,2.076711825,0.48153046
JIVNOU_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1)c1cccc2ccccc12,-63.62366486,-69.91893768,2,0,8.026328672,0.337339713,3.844494479,4.181834193,2.274387089,0.439678894
JIZXUM_spec_0_BA_2H,S=C(NC(=O)c1oc(c2c(cc(Cl)cc2)C(F)(F)F)cc1)Nc1nc(cc(n1)C)C,-68.40257263,-30.46289444,2,0,8.177923376,0.372415207,3.902754084,4.275169291,2.341560866,0.427065559
JOCVUT_spec_0_LB_E,FC(F)([C@]1(NC(=O)[C@@H](C1)c1ccccc1)O)F,-1.639476418,-105.0912552,8,0,9.209289821,-1.38391733,5.296603575,3.912686245,1.445182128,0.691954308
JODVED_spec_0_BA_2H,c1(cc(Cl)ccc1)NC(=O)NCCC,12.86771488,-97.56988525,2,0,8.170793989,-1.555784526,4.863289258,3.307504731,1.124710763,0.88911748
JODXEG_spec_0_BA_2H,O=C(CNC(Nc1ccc([N+]([O-])=O)cc1)=O)N(CC)CC,27.14616013,-37.23045349,2,0,8.500977105,-0.064164479,4.282570792,4.218406313,2.077601596,0.481324236
JOKQAD_spec_0_LB_E,N(C(=O)[C@@]1(C)CC[C@](N1)(C)C(=O)Nc1ccc(cc1)Br)c1ccc(Br)cc1,0.051569674,14.72183609,8,0,8.082030406,-0.838165512,4.460097959,3.621932447,1.470639745,0.679976183
JOKQUW_spec_0_LB_E,S(=O)(=O)([C@@H]1[C@@H](N[C@@H](C1)C(=O)OC)c1cc(F)ccc1)C=C,4.928215027,-25.82095337,8,0,9.119247301,-0.882193556,5.000720428,4.118526873,1.695981994,0.589628902
JOMWEQ_spec_0_BA_2H,s1c(ccc1)C(=O)NC(=S)Nc1nc(ccc1)C,-0.92500335,-130.6094666,2,0,8.126085661,0.064164479,4.030960591,4.09512507,2.080155457,0.480733301
JUBXEJ_spec_0_BA_2H,O1[C@@H](O[C@@H](NC(=S)NCc2ccccc2)[C@H]([C@@H]1CC)C)CC,36.48393631,29.04717064,2,0,8.045022903,-1.342311101,4.693667002,3.351355901,1.196461782,0.835797695
JUZCUF_spec_0_BA_2H,S=C(Nc1cc[nH]n1)Nc1ccccc1,7.630134583,-133.2962952,2,0,7.782623382,-0.959555563,4.371089473,3.41153391,1.331311529,0.751138992
KAFNIO_spec_0_LB_E,[Si]([C@H]1[C@H](C(=O)N[C@@H]1CCOC(=O)N[C@@H](C)c1ccccc1)C)(C)(C)c1ccccc1,48.45212173,60.4082222,8,0,8.662204644,-1.369794614,5.015999629,3.646205015,1.32524043,0.754580058
KAKMIS_spec_0_BA_2H,S(=O)(=O)(NCCCC(=O)N)NCCCC(=O)N,43.42839813,-76.63752747,2,0,9.836294876,-2.240668228,6.038481552,3.797813324,1.194289154,0.837318163
KAQWAC_spec_1_LB_E,O=C1N[C@H]([C@@H](N2C(=O)C[C@H](N3C(=O)C=C(OC(C)(C)C)[C@@H]3C)[C@@H]2C)C1)C,45.42312241,53.7501564,8,0,8.694123615,-1.426992975,5.060558295,3.63356532,1.304480273,0.766588825
KATDUG_spec_0_LB_E,C1(=O)[C@H]2[C@H](C(=O)N(C)C)N[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1C,-3.752326012,-19.31956482,8,0,8.825990054,-1.196458003,5.011224028,3.814766026,1.45198456,0.688712558
KAZGEA_spec_0_LB,CN(C(C)CC(C)P(C1=CC=CC=C1)C2=CC=CC=C2)P3OC4=CC=C5C(C=CC=C5)=C4C6=C(O3)C=CC7=C6C=CC=C7,21.48428726,104.715126,6,0,7.293825022,-0.407844448,3.850834735,3.442990287,1.539170457,0.64970062
KEDQEP_spec_0_LB_E,N1CC[C@H]([C@H]1c1ccccc1)O,11.9449234,-76.53516388,8,0,8.6527895,-2.005725009,5.329257254,3.323532245,1.036342032,0.964932396
KIQDAR_spec_0_LB_E,c1(ccc(cc1)[C@@H]1[C@@]2(C[C@]3(C(=O)OCC3)N1)CCOC2=O)Cl,-0.420442164,-6.994054317,8,0,8.942563688,-1.092319979,5.017441833,3.925121854,1.535302459,0.651337457
KISCAR_spec_0_BA_1H,Oc1cccc2CCC3(c12)CCc1cccc(O)c31,-36.42174149,-18.41588783,1,0,7.849753904,-1.511429946,4.680591925,3.169161979,1.072897169,0.932055773
KOFCIS_spec_0_BA_2H,S=C(Nc1ccccc1C)NC(=O)c1occc1,-36.20170593,-114.1181107,2,0,7.931796272,0.132954896,3.899420688,4.032375584,2.084931859,0.479631982
KOFLIB_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1ccc(cc1)C(=O)OCC,-37.56665421,-50.79289246,2,0,8.15136505,0.417096324,3.867134363,4.284230687,2.373156821,0.421379654
KOGTOS_spec_0_LB_E,O=C(OC)[C@H]1N[C@H]([C@@H](C21CN(C2)C(=O)OC(C)(C)C)C#N)c1ccc(cc1)Br,12.08197689,24.24226761,8,0,8.8681133,-0.924697761,4.89640553,3.97170777,1.610820684,0.620801564
KOKXAM_spec_0_LB,[O-][n+]1ccc2ccccc2c1c1c2ccccc2ccc1c1cc(C)cc(c1)C,-67.66601563,36.89421463,6,0,7.410235387,-0.034640111,3.722437749,3.687797638,1.82673994,0.547423297
KOMSAH_spec_1_BA_2H,C(=O)(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1,-57.35806274,-133.7527161,2,0,8.66291214,0.409640401,4.12663587,4.53627627,2.493290304,0.40107644
KOTDEF_spec_0_LB_E,O=C(OC)[C@H]1N/C(=C(/C#N)\C(=O)OC(C)(C)C)/CC1,10.79336452,-26.16453743,8,0,8.282143034,-0.912942436,4.597542735,3.684600299,1.476471252,0.677290532
KUMZIB_spec_1_LB_C,S1[C]N(C(=C1CCO)C)Cc1ccccc1,9.685708046,-64.36506653,7,0,8.254469041,-1.5406822,4.897575621,3.356893421,1.150439964,0.869232669
KUTCOS_spec_0_LB_E,O=C([C@H]1NC([C@H]([NH3+])C1)=O)[O-],40.42662048,-114.5811691,8,0,7.573803106,-0.433831334,4.00381722,3.569985886,1.591581049,0.628306048
KUVGEO_spec_0_BA_2H,S=C(Nc1c(C(OCC)=O)cccc1)NC(c2ccc([N+]([O-])=O)cc2)=O,-44.06145096,-52.29124451,2,0,8.31085106,0.961514784,3.674668138,4.636182922,2.924643978,0.34192196
LAGCUR_spec_0_BB,O=c1c(cccc2)c2[nH]n1/N=C/c3ccccc3N=P(c4ccccc4)(c5ccccc5)c6ccccc6,-57.42964172,45.19924164,4,0,6.508068665,-0.332251182,3.420159923,3.087908741,1.393967038,0.717377078
LAHCAA_spec_0_BB,N#C[C@H](C1)C(c2ccccc2)(c3ccccc3)N=P1(c4ccccc4)c5ccccc5,-36.10313416,83.390625,4,0,7.562319896,-0.614732715,4.088526305,3.473793591,1.475744683,0.67762399
LAJNEP_spec_0_LB_E,O=C1[C@]2([C@@H]3Cc4ccccc4[C@]3(O[Si](C)(C)C)[C@]2(NC1=O)c1ccccc1)C(=O)OCC,-6.362442017,83.25991058,8,0,8.739920399,-0.503492516,4.621706457,4.118213942,1.834786158,0.545022642
LAJNUF_spec_0_LB_E,[Si](O[C@@]12[C@H](CCCC1)[C@]1([C@@]2(NC(=O)C1=O)c1ccccc1)C(=O)OCC)(C)(C)C,-1.369539976,76.71380615,8,0,8.732219573,-0.609399281,4.670809427,4.061410146,1.765759515,0.566328535
LAMWUU_spec_0_BA_2H,N(C(=O)c1ccc(cc1)C)C(=S)Nc1ccc(C(F)(F)F)cc1,-60.77851486,-87.89401245,2,0,8.376757068,0.422973986,3.976891541,4.399865527,2.433913077,0.410861016
LAQFIV_spec_0_LB_E,c1(C(F)(F)F)cc(cc(c1)C(F)(F)F)C([C@@H]1CC(CN1)(F)F)(O[Si](C)(C(C)(C)C(C)C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F,33.29799652,87.61539459,8,0,9.342054236,0.207078746,4.567487745,4.774566491,2.495516841,0.400718594
LAVVOU_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)OC)Nc1ccc(cc1)C,-35.14704514,-52.346138,2,0,7.739711006,0.010639657,3.864535675,3.875175332,1.942922141,0.514688664
LECQOZ_LB_C,N1(N=NN(C)[C]1)C(CC(=O)C)(C)C,38.70582581,-84.40194702,7,0,9.198840643,-1.857422884,5.528131764,3.67070888,1.218685105,0.820556513
LEDSUK_spec_0_BA_2H,c1(c(Cl)cccc1Cl)NC(=S)NC(=O)C,26.57515907,-129.551651,2,0,8.531535506,-0.756885063,4.644210284,3.887325221,1.626896334,0.614667314
LEFBEF_spec_0_BA_2H,S=C(Nc1c(Cl)c(ccc1)Cl)NC(=O)C,26.45791435,-129.2828217,2,0,8.389927385,-0.152628737,4.271278061,4.118649324,1.985737291,0.503591288
LELBAG_spec_0_BA_2H,S(=O)(=O)(Nc1ccccc1)Nc1ccccc1,-13.957901,-97.44670105,2,0,8.447969299,-1.082387818,4.765178559,3.682790741,1.423131103,0.70267595
LELBUA_spec_1_BA_1H,Fc1c2c(c(c(O)c(c2c(F)c(F)c1F)c1c(O)c(F)c(c2c1c(F)c(c(c2F)F)F)F)F)F,-74.29805756,-98.2029953,1,0,8.479561734,0.294019166,4.092771284,4.38679045,2.350965778,0.425357106
LENLUM_spec_0_BA_2H,C(=S)(NC(=O)c1ccccc1)NCc1ccccc1,-49.92074585,-82.72583771,2,0,8.380893201,-0.026177366,4.203535283,4.177357917,2.075671785,0.481771736
LEPHIZ_spec_1_BA_1H,c1c([C@H]2O[C@H]([C@H](C(=O)O)O2)C(=O)O)ccc(c1)C(=O)O,-13.46755123,-112.6516495,1,0,9.515635751,-0.274617439,4.895126595,4.620509156,2.180648901,0.458579095
LETMAA_spec_3_BA_2H,C1[C@]2(C[C@H]3C[C@@]1(C[C@@H](C2)C3)NC(=O)Nc1ccccc1)NC(=O)Nc1ccccc1,15.18021488,74.13014984,2,0,7.992477691,-1.859572585,4.926025138,3.066452553,0.95443395,1.047741439
LEXKOQ_spec_1_BB,CC(C)c1ccccc1N=P(c2ccccc2)(c3ccccc3)c4cccc5c4oc6c(P(c7ccccc7)(c8ccccc8)=Nc9ccccc9C(C)C)cccc65,38.23785782,133.6911011,4,0,6.376474339,0.13420662,3.12113386,3.255340479,1.697658946,0.589046464
LEYJEH_spec_0_BA_2H,S=C(NCc1ncccc1)NC(=O)c1c(cc(Cl)cc1)Cl,-45.99542236,-124.5069427,2,0,8.41822724,0.062912754,4.177657243,4.240569997,2.152215088,0.464637575
LIDCAD_spec_0_BA_2H,c1cc(c2nnc(NC(=O)Nc3ccc(cc3)Cl)s2)ccn1,-16.35883713,-136.0648346,2,0,8.364702418,0.166669819,4.0990163,4.265686119,2.219566444,0.450538439
LIDJEP_spec_0_BA_2H,N(CCC)C(=O)NCCC,42.89769363,-78.73953247,2,0,8.867052055,-2.458822014,5.662937034,3.204115021,0.906451282,1.10320325
LIDLUH_spec_0_BA_2H,[O-]/[N+](C(C)(C)C)=C\c1ccc(NC(NC(c2c(F)cccc2F)=O)=O)cc1,-16.80431175,-12.94193459,2,0,7.089848375,-0.077742967,3.583795671,3.506052704,1.714998104,0.583091024
LIKKUL_spec_0_LB,[P@]12(=O)N(CC[N@@](CCN2C)CCN1C)C,47.99868774,-11.88288689,6,0,7.397473241,-2.634145057,5.015809149,2.381664092,0.565444545,1.768520023
LIKNEY_spec_0_BA_2H,Clc1cc(NC(=O)N[C@H]2C(=O)N(c3c(ccc(c3)C)[C@H](C2)c2ccccc2)CC(=O)OC(C)(C)C)ccc1,2.726816177,85.33211517,2,0,8.138983864,-1.07621083,4.607597347,3.531386517,1.353274797,0.738948218
LIPGOI_spec_0_LB_E,[C@@]1(CCCN1)(C(=O)OC)[C@H](C=C)c1c(cc(c(c1)OC)Br)Br,1.772214651,-7.719417572,8,0,8.051907387,-0.969596569,4.510751978,3.541155409,1.389987932,0.719430706
LIPSUZ_spec_0_LB_E,N1[C@@H]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@]1(C(=O)OC)C)C)c1ccccc1,-26.78194809,2.461341381,8,0,8.681497526,-1.439972812,5.060735169,3.620762357,1.295258456,0.772046687
LITSIR_spec_0_LB,[O-][n+]1c(cccc1C(C(=O)N(c1ccccc1)c1ccccc1)C(=O)N(c1ccccc1)c1ccccc1)C,-25.69982529,94.68587494,6,0,7.812174962,-0.649617728,4.230896345,3.581278617,1.51570205,0.659760274
LITTAK_spec_0_LB,[O-][n+]1c(C)cccc1[C@@H](O)C(=O)N(c1ccccc1)c1ccccc1,-40.72380829,-4.879561424,6,0,7.656852296,-0.76926625,4.213059273,3.443793023,1.407493892,0.710482657
LIWFIH_spec_0_LB_E,O[C@H]1CC(=O)N[C@H]1c1ccc(OC)cc1,13.95756531,-76.09590149,8,0,8.396975138,-1.329276841,4.863125989,3.533849148,1.28395705,0.778842252
LIWPIT_spec_0_LB_E,N1C(=O)CC(=O)C21CCC2,35.13715363,-115.7090683,8,0,9.609052483,-1.293983657,5.45151807,4.157534413,1.585346703,0.63077685
LIWPOZ_spec_0_LB_E,N1C2(C(=O)CC1=O)CCN(CC2)C(=O)OCc1ccccc1,-1.920728803,-19.143713,8,0,9.016088888,-1.179342033,5.09771546,3.918373428,1.505934417,0.664039542
LIXGAA_spec_0_BB,O=C1C(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=CC=CC=C1,-60.16824722,28.35233307,4,0,6.733868854,-0.152764794,3.443316824,3.29055203,1.572282368,0.636018072
LIYLAI_spec_0_BA_2H,C[NH+]([C@@H]1CCCC[C@H]1NC(Nc2c(C#Cc3c(/C([O-])=C/C(c4ccccc4)=O)cccc3)cccc2)=O)C,22.39671135,88.20068359,2,0,7.120216297,-0.108246945,3.614231621,3.505984676,1.700489874,0.588065836
LIZDAA_spec_0_LB_E,N(c1ccccc1)[C@H]1C[C@@H](C(=O)OC)NC1=O,18.80438805,-73.76589966,8,0,7.656770662,-1.851000994,4.753885828,2.902884834,0.886300246,1.12828582
LIZWIA_spec_0_LB_E,[C@@H]12[C@@H](NC([C@@H]1C(=O)N(C2=O)Cc1ccccc1)(C)C)Cc1ccc(Br)cc1,7.510651112,23.36991119,8,0,8.678204946,-1.33003876,5.004121853,3.674083093,1.348776765,0.741412534
LODFOB_spec_0_BA_2H,C1(=C(NCCc2ccc(cc2)O)C(=O)C1=O)NCCN(C)C,26.32497978,-23.54083633,2,0,7.466236446,-1.429115464,4.447675955,3.018560491,1.024322312,0.976255216
LOLCAR_spec_0_LB,[O-][n+]1cccc2ccc3ccc4ccc5c6c(c7ccccc7c5c4c3c12)cccc6,-73.03303528,34.44155121,6,0,6.94755997,0.501750986,3.222904492,3.724655478,2.152260246,0.464627826
LOLQAE_spec_0_LB_E,COc1ccc([C@@H]2[C@@H](C(OC)=O)NC(c3ccccc3)(c4ccccc4)[C@H]2[N+]([O-])=O)cc1,-23.40571404,65.17245483,8,0,8.168072849,-0.852778033,4.510425441,3.657647408,1.483051293,0.674285512
LONSOY_spec_0_LB_E,O=[N+](c1cc([C@@H]2[C@@H](c3ccccc3)[C@H]([N+]([O-])=O)[C@H](c4ccccc4)N2)ccc1)[O-],-36.08235931,19.24919701,8,0,9.122294978,0.13888698,4.491703999,4.630590979,2.386886227,0.418955872
LONSUE_spec_0_LB_E,COc1ccccc1[C@@H]2[C@@H]([C@@H](c3ccccc3)[C@H](c4ccccc4)N2)[N+]([O-])=O,-29.50913239,45.29787827,8,0,8.309517701,-1.055312476,4.682415089,3.627102613,1.404817078,0.711836449
LONTAL_spec_0_LB_E,COc1ccc([C@@H]2N[C@H](c3ccccc3)[C@H](c4ccccc4)[C@H]2[N+]([O-])=O)cc1,-33.06018829,47.25771713,8,0,8.222196322,-0.954875202,4.588535762,3.63366056,1.438747538,0.695048974
LOPXET_spec_1_BA_1H,O1[C@@]2(CC[C@]3(CC2)O[C@H]([C@@H](O3)C(O)(c2ccccc2)c2ccccc2)C(O)(c2ccccc2)c2ccccc2)O[C@H]([C@@H]1C(O)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)O,72.63323212,136.9685364,1,0,8.469003711,-1.270391374,4.869697542,3.599306169,1.33016525,0.751786291
LOQMAI_spec_0_BA_1H,Oc1cccc2c1[C@]13[C@@H](CCC[C@H]1Cc1cccc(O)c31)C2,-5.286724091,38.71783066,1,0,7.845753828,-1.421822809,4.633788319,3.211965509,1.113206056,0.898306288
LOQMEM_spec_0_BA_1H,Oc1c2[C@]34c5c(O)cccc5C[C@H]3C[C@@H](C[C@@H]4Cc2ccc1)C,-3.444770098,40.07070541,1,0,7.845971519,-1.419210515,4.632591017,3.213380502,1.114475054,0.89728343
LOQMOW_spec_0_BA_1H,Oc1c2c(C[C@H]([C@@]32[C@H](C)Cc2cccc(O)c32)C)ccc1,-5.472542286,38.03733826,1,0,7.798786953,-1.490341112,4.644564033,3.154222921,1.071050174,0.933663076
LOYDAG_spec_0_BA_2H,O=C(Nc1ccccc1)Nc1c(N)cccc1,-26.83656883,-92.01527405,2,0,7.557176942,-1.641092262,4.599134602,2.95804234,0.951267493,1.051229026
LPYGLU_spec_0_LB_E,OC(=O)[C@H]1NC(=O)CC1,42.70137405,-120.7603455,8,0,9.753136841,-2.143360265,5.948248553,3.804888288,1.216927534,0.821741618
LUDFOH_spec_0_BA_2H,O=C(NC(=S)N[C@H](C)C(=O)OC)c1ccccc1,5.385432243,-93.48164368,2,0,8.508623508,-0.047402257,4.278012882,4.230610625,2.091866803,0.478041909
LUFBAP_spec_0_BA_2H,c1(nc(C)cc(c1)C)NC(=S)Nc1cc(ccc1)Cl,-26.0839138,-77.87447357,2,0,7.920040947,-0.239378677,4.079709812,3.840331135,1.807499051,0.553250636
LUFWOB_spec_0_BA_2H,O=C(Nc1c(C)cccc1)NC(=O)c1c(nccc1)Cl,-32.42051315,-92.56945801,2,0,8.071009789,-0.065035244,4.068022516,4.002987273,1.969495872,0.507744146
LUGYOD_spec_0_LB_E,Clc1ccc([C@@H]2[C@H](C(=O)OC)N[C@@H]([C@H]2C(=O)OC)c2ccccc2)cc1,-23.88215637,20.97160912,8,0,8.568624643,-1.201764225,4.885194434,3.683430209,1.388650778,0.720123458
LUHHON_spec_0_LB_E,c1(cc(c(cc1)O)[C@@H]1[C@H]2C(=O)Oc3c([C@H]2C(N1)(C(=O)OC)C(=O)OC)cccc3)Br,-30.26796532,18.49718094,8,0,8.008477994,-0.831008914,4.419743454,3.58873454,1.456986784,0.686348024
LURJUE_spec_0_LB_E,Brc1cc2[C@@]3([C@@H]([C@H](NC3(C(=O)OCC)C(=O)OCC)CC(C)C)c3ccccc3)C(=O)N(c2cc1)C(=O)C,13.58080006,105.0483932,8,0,8.265353601,-0.638052884,4.451703242,3.813650358,1.633524099,0.612173399
LUSBEG_spec_0_BA_2H,C(=S)(Nc1ccc(cn1)C)Nc1cc(ccc1)Cl,-22.02410126,-95.64587402,2,0,7.982055726,-0.206915478,4.094485602,3.887570124,1.845555576,0.541842258
LUXHAP_spec_0_LB_E,FC(F)([C@H](O)[C@H]1NCCC1)F,42.73666763,-102.2133789,8,0,9.050783421,-2.896136407,5.973459914,3.077323507,0.792666236,1.261565026
LUXHOC_spec_0_LB_E,P(=O)(OCC)(OCC)[C@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](N1)c1ccc(F)cc1,24.44161224,14.35703945,8,0,8.409519593,-1.581880258,4.995699925,3.413819667,1.16641961,0.857324406
LUYQAY_spec_1_LB_C,N1([C]N([C@@H]([C@H]1c1ccccc1)c1ccccc1)C)C,-17.94726944,1.19626236,7,0,7.894516655,-1.410774981,4.652645818,3.241870837,1.12943548,0.885398075
LUYQEC_spec_1_LB_C,N1([C]N([C@@H]([C@H]1C(C)(C)C)C(C)(C)C)Cc1ccccc1)Cc1ccccc1,51.96974182,93.14865875,7,0,7.335676154,-1.600656123,4.468166139,2.867510015,0.92013294,1.08679948
MABHEG_spec_0_BA_2H,Brc1cc(NC(=S)NC(=O)c2ccccc2)ccc1,-45.20559311,-120.8538666,2,0,8.236972111,0.346074572,3.94544877,4.291523342,2.333976902,0.428453255
MAGVOI_spec_0_BA_2H,O=S(NC(NC1=NC(C)=NC(OC)=N1)=O)(c2cc(C(C)C)ccc2Cl)=O,-14.88726616,-57.08320999,2,0,9.105723236,-0.383544669,4.744633952,4.361089284,2.004274716,0.4989336
MALREX_spec_0_LB_E,N1C(=O)[C@H]([C@@H]2CCNC(=O)[C@]12C(=O)OCC)C(=O)OCC,9.800040245,-26.00916672,8,0,9.391905519,-1.932662403,5.662283961,3.729621558,1.22830973,0.814126906
MALTIE_spec_0_BA_2H,S=C(Nc1ccc(cc1)F)NC(=O)c1ccccc1Cl,-52.03633118,-123.8563309,2,0,8.073404392,0.267324784,3.903039804,4.170364588,2.227999414,0.448833152
MANHIV_spec_0_LB,O=P1(N2C=N[C@@H](C(OC)=O)[C@@H]2c3ccccc3)N(C(C)C)[C@H]4[C@@H](CCCC4)N1C(C)C,49.08363724,78.29389954,6,0,7.922027379,-1.464898454,4.693462917,3.228564463,1.110441126,0.900543015
MAPDAJ_spec_0_BB,O=C(OCC)/C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C\c4ccc(C)cc4,-60.2882843,49.50966263,4,0,6.399767297,-0.560092226,3.479929761,2.919837535,1.224945878,0.816362598
MAPVUV_spec_0_BA_2H,S=C(NC(=O)c1ccc(c2ccccc2)cc1)Nc1ccc(cc1)C,-62.02733231,-23.10982132,2,0,7.783276456,0.427001273,3.678137591,4.105138865,2.290855722,0.436518106
MARSEG_spec_0_LB_E,O=C(OCC)C1(N[C@@H]([C@H]([C@@H]1/C=C/C(=O)OCC)c1ccc(Br)cc1)C(F)(F)F)C(=O)OCC,-19.61307335,35.13728333,8,0,8.837255573,-0.729510396,4.783382985,4.053872589,1.717809657,0.582136674
MASGOF_spec_0_BA_2H,S=C(Nc1cccnc1Cl)NC(=O)c1sccc1,20.91914558,-133.6206818,2,0,8.449112178,0.502730597,3.973190791,4.475921387,2.521131418,0.396647312
MAZLOR_spec_0_LB_E,O=C1NC2([C@H](C1)C(=O)OCC)CCCC2,46.91168213,-32.3877449,8,0,9.221208413,-2.29751284,5.759360627,3.461847786,1.04042713,0.961143718
MEBLAG01_spec_1_LB_E,N1([C@@H](O)[C@@H]([C@@]2(CCCN2)C1=O)c1c(Br)cc(Br)c(OC)c1)C,-0.454213619,-17.98498917,8,0,8.372756993,-0.652474925,4.512615959,3.860141034,1.651003424,0.605692263
MEFBUX_spec_0_BA_1H,O1COc2c(-c3c4c(cccc4)cc(OCc4ccccc4)c13)c1c(c(c2O)c2c3ccccc3c3-c4c(OCOc3c2O)c(OCc2ccccc2)cc2c4cccc2)cccc1,24.84960365,138.9633484,1,0,7.067807142,-0.216847639,3.64232739,3.425479752,1.610771119,0.620820667
MEFLOA_spec_0_BA_2H,c1c(cccc1)NC(=S)Nc1c(cccc1C)C,-26.01923561,-47.62413788,2,0,7.930136376,-0.798409658,4.364273017,3.565863359,1.456758256,0.686455694
MEFLUG_spec_0_BA_2H,c1cc(NC(=S)Nc2ccc(cc2)OC)ccc1,-46.00891495,-93.6313858,2,0,7.596987218,-0.83734917,4.217168194,3.379819024,1.354365786,0.738352969
MEFMAN_spec_0_BA_2H,S=C(Nc1ccc(C)cc1)Nc2ccc([N+]([O-])=O)cc2,-39.56610107,-91.33953857,2,0,8.217216636,0.339434991,3.938890822,4.278325813,2.323505854,0.43038411
MEHJUF_spec_0_BA_2H,C(=O)(NC(=S)Nc1c(cccc1Cl)Cl)c1cc(ccc1)Cl,-56.13311768,-131.5335083,2,0,8.556733261,0.283025761,4.13685375,4.419879511,2.361134339,0.423525245
MELSEC_spec_0_LB_E,O=C1N([C@](C(C)(C)C)(C)N[C@H]1C)C,53.16770554,-9.521683693,8,0,8.544760246,-2.421324706,5.483042476,3.06171777,0.85482793,1.169826072
MEMWOR_spec_0_BA_2H,Clc1cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2)ccc1,-61.76002884,-108.5449905,2,0,8.490990521,0.6070591,3.94196571,4.549024811,2.624785228,0.380983552
MEMXOS_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cccc1)Nc1cc(Cl)ccc1,-53.08312607,-126.6423416,2,0,8.189406586,0.324849681,3.932278452,4.257128134,2.304406995,0.433951121
MENQOM01_spec_1_BA_2H,c1cc(cc(n1)NC(=S)NC=O)C,26.79753113,-127.0885468,2,0,8.413220343,-0.170343358,4.29178185,4.121438493,1.978928082,0.505324074
METTIP_spec_0_BA_2H,S=C(Nc1ccccc1C)N/C(=N/c1ccc(cc1)C)/c1ccccc1,-52.3631134,21.27056885,2,0,7.687247429,0.092137797,3.797554816,3.889692613,1.992032947,0.501999729
MEZPIT_spec_0_LB_E,O=C1N(C)c2c([C@@]31[C@@H](N[C@](C)(C3)C(=O)OC)c1cccnc1)cccc2,-28.61753082,24.06793022,8,0,7.791412664,-1.260105465,4.525759065,3.2656536,1.178199423,0.84875275
MEZPOZ_spec_0_LB_E,N1[C@](C[C@@]2([C@@H]1c1ccccc1)C(=O)N(C)c1ccccc21)(C1(OC)OO1)C,-27.92549706,28.95594788,8,0,7.799004645,-1.239751338,4.519377992,3.279626653,1.189981343,0.84034931
MIKNUQ_spec_0_BA_2H,n1c(cc(cc1)C)NC(=S)Nc1ccc(cc1)OC,-29.49100685,-75.03710175,2,0,7.341880353,-0.497070626,3.919475489,3.422404864,1.494186541,0.669260479
MIKPAY_spec_0_BA_2H,n1c(cccc1C)NC(=S)Nc1ccc(cc1)OC,-29.4559288,-74.02600861,2,0,7.351540399,-0.475410352,3.913475376,3.438065024,1.510203843,0.662162267
MIMMED_spec_0_LB_E,Clc1ccc(C2=C(C(=O)[C@]3(O2)C(=O)N[C@H](C3)Cc2cccc(Br)c2)C)cc1,-33.66914749,14.64616394,8,0,8.294088838,0.263896148,4.015096345,4.278992493,2.280116737,0.438574036
MINYUE_spec_0_LB,S1(=O)(=O)c2ccc(cc2-c2c1cccc2)c1[n+]([O-])cccc1,-68.86375427,-73.85123444,6,0,8.192753588,0.482975121,3.854889234,4.337864354,2.440675467,0.409722642
MINZOB_spec_0_LB_E,C1=CC(=O)C=C[C@@]21CCC(=O)N2,25.64310837,-103.8118591,8,0,9.709272066,0.100791022,4.804240522,4.905031544,2.50396856,0.399366037
MISGEC_spec_0_BA_2H,S=C(N[C@H]([C@@H]1N(N(C(=O)C1)C)C)Cc1ccccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,36.03915024,20.80977058,2,0,8.318824,-0.335707029,4.327265515,3.991558485,1.840947717,0.543198479
MIZDAB_spec_0_LB_E,O=C1N[C@@]2(OC(C[C@H]2c2ccccc2)(C)C)C[C@@H]1C(=O)OC,6.318481922,1.969696283,8,0,8.872140587,-1.60623446,5.239187524,3.632953063,1.259579649,0.793915654
MIZDAD_spec_0_LB_E,S1C(=NC(=O)[C@@]21C(N[C@@H](C(F)(F)F)[C@@H]2c1ccc(Br)cc1)(C(=O)OCC)C(=O)OCC)c1ccccc1,-27.11934662,41.13825989,8,0,8.932577104,1.051475669,3.940550718,4.992026386,3.162036125,0.316251921
MOCDOA_spec_0_BA_2H,c1c2c(c(ccc2)NC(=S)NC(=O)c2sccc2)ncc1,-48.47412491,-124.7404251,2,0,7.711955379,0.284658445,3.713648467,3.998306912,2.152392493,0.464599279
MOKQAF_spec_0_BA_2H,Clc1c(C(=O)NC(=S)Nc2cc(cc(c2)Cl)Cl)c(ccc1)Cl,-58.45727539,-132.6848907,2,0,8.439860302,0.165744631,4.137057836,4.302802467,2.237593696,0.44690866
MORZOJ_spec_0_LB_E,c1(ccccc1)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]([C@@H](N1)C(=O)OC)C(=O)OC,-21.77869797,22.44672585,8,0,9.000143008,-0.351353584,4.675748296,4.324394712,1.999721589,0.500069612
MOSVAT_spec_0_BA_1H,Oc1c(c2c3ccccc3cc(c3c(cc(cc3C(C)C)C(C)C)C(C)C)c2O)c2c(cc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc2,64.67266083,130.8722076,1,0,7.30759399,-0.340142488,3.823868239,3.483725751,1.586919887,0.630151533
MOZYAC_spec_0_BA_2H,O=C(C(C)(C)C)NC(Nc1cc([N+]([O-])=O)ccc1Cl)=S,31.73212433,-62.85448456,2,0,8.632925178,0.407436277,4.112744451,4.520180728,2.483990199,0.402578078
MUGQEK_spec_0_BA_2H,c1ccc(nc1NC(=S)Nc1c(cccc1)Br)C,-20.62056351,-95.77677917,2,0,7.931224832,-0.390265884,4.160745358,3.770479474,1.708409701,0.585339687
MULMUD_spec_0_BA_2H,O=C(NC(=S)Nc1cc(Cl)c(F)cc1)c1c2c(cccc2)ccc1,-64.46321106,-71.5121994,2,0,8.208998793,0.501560506,3.853719143,4.35527965,2.46105906,0.406329135
MUMDEF_spec_0_LB_E,N1(c2c([C@]3(NC[C@@]([C@@H]3CO)(CO)C(F)(F)F)C1)cccc2)Cc1ccccc1,27.93835068,46.39144516,8,0,7.255293681,-1.546859188,4.401076434,2.854217247,0.925518588,1.080475328
MUMFOR_spec_1_LB_E,FC(F)(F)[C@@]1([C@@H]2[C@@]3(NC1)c1c(cccc1)N([C@H]3OC2)Cc1ccccc1)CO,-13.3416214,38.20937347,8,0,7.28386565,-1.415863513,4.349864581,2.934001069,0.989497731,1.010613737
MURLAO_spec_0_LB_E,N1C(=O)CC[C@]21[C@@H](c1cc(OC)c(cc1Br)Br)C(=O)N(C2=O)C,-28.44454765,-31.10723877,8,0,8.618530348,-0.40321851,4.510874429,4.107655919,1.870240173,0.534690685
MUSBOT_spec_0_BA_1H,Brc1c(O)c(c2c3CCCC(=O)c3cc(c2O)Br)c2CCCC(=O)c2c1,-49.33310318,7.825108051,1,0,8.545168417,0.134424311,4.205372053,4.339796364,2.239258767,0.446576347
MUSZUW_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1C,-54.24631882,-83.56049347,2,0,8.172154559,0.336958754,3.917597903,4.254556656,2.310248881,0.432853797
MUVMUO_spec_0_LB_E,O=C1N(c2c([C@@]31NC(=O)C(=C)[C@@H]3C)cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1,-27.02691269,95.52674103,8,0,7.995416523,-0.753864598,4.37464056,3.620775962,1.498410942,0.667373663
MUXHET_spec_1_LB,C1(OP(N2C(C3=CC=CC4=C3C=CC=C4)CCC5=C2C(P(C6=CC=CC=C6)C7=CC=CC=C7)=CC=C5)O8)=CC=C9C(C=CC=C9)=C1C%10=C8C=CC%11=C%10C=CC=C%11,25.76184082,133.8651276,6,0,7.281852007,-0.244358363,3.763105185,3.518746822,1.645127971,0.607855448
MUXZAJ_spec_0_BA_2H,C(=O)(c1ccc(NC(=O)Nc2cccnc2)cc1)O,-22.75876045,-126.8772202,2,0,8.303993787,-0.412660866,4.358327327,3.945666461,1.786038846,0.559898236
NAGKEP_spec_0_LB_E,O=C1[C@]2(N[C@@H]([C@H]([C@@]32C(=O)N(C(=O)C3)c2ccccc2)c2ccccc2)c2ccccc2)c2c3c(ccc2)cccc13,-26.40332985,98.60395813,8,0,8.128235361,0.429586356,3.849324503,4.278910859,2.378219623,0.420482612
NAXJAZ_spec_0_BA_2H,N(c1c(non1)C)C(=O)NCc1ccccc1,5.369613647,-109.3309937,2,0,8.97470035,-1.092809784,5.033755067,3.940945283,1.54269025,0.648218267
NEFNIX_spec_0_LB_E,Brc1ccc([C@H]2N[C@H](C[C@@]2(Br)S(=O)(=O)c2ccccc2)C(=O)OC)cc1,-35.73125076,-5.50283432,8,0,8.888249735,-0.411436353,4.649843044,4.238406691,1.93168792,0.517681966
NEMBOX_spec_1_BA_1H,O1C(O[C@H]([C@@H]1C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1)(C)C,10.56388378,109.5617828,1,0,8.55417539,-1.40239387,4.97828463,3.57589076,1.284277183,0.778648109
NEPRUY_spec_0_LB_E,O=C(C1(C(OC(C)C)=O)NC(/C([C@H]1c2ccc(Cl)cc2)=C(c3ccccc3)/Nc4ccccc4OC)=O)OC(C)C,11.38319492,105.1285019,8,0,6.829380864,-0.453750078,3.641565471,3.187815393,1.395301974,0.716690737
NERREI_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1)C(C)(C)C,34.13376999,-62.69898605,2,0,8.019335342,-0.390918958,4.20512715,3.814208192,1.729815011,0.578096498
NEWJIL_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NCc1cccc(c1)CNC(=S)NC(=O)c1ccccc1,-43.34498978,30.8966713,2,0,8.330960284,-0.042177668,4.186568976,4.144391308,2.051319279,0.487491153
NHMENT_spec_0_LB_E,OC[C@H]1C[C@@]2([N+]([O-])=O)N[C@@H]1[C@H](C3)[C@@]3([N+]([O-])=O)C2,16.76400948,-68.54101563,8,0,9.70274133,-0.654624626,5.178682978,4.524058352,1.976091611,0.506049413
NICGEL_spec_0_BA_2H,O=C(NCCCC)NC1=NC(N)=NC(C)=N1,36.63112259,-75.90392303,2,0,9.065532,-1.207995636,5.136763818,3.928768182,1.502426428,0.665589996
NICGOV_spec_0_BA_2H,O=C(Nc1nc(NC(=O)C)ccn1)NCCCC,36.09495926,-74.6999588,2,0,8.728328343,-0.605181514,4.666754929,4.061573415,1.767435708,0.565791443
NIDYUW_spec_0_BA_2H,C(=O)(NC(=O)c1ccc(cc1)OC)Nc1ccccc1,-46.08912277,-87.08985138,2,0,8.01073654,-0.354237992,4.182487266,3.828249274,1.752006829,0.570774031
NIJHUJ_spec_0_BA_2H,C(=O)(NC)NC,47.42468643,-123.3886642,2,0,9.295223419,-2.651941312,5.973582365,3.321641053,0.923507756,1.082827939
NIMMIF01_spec_0_LB,[P@]1(=O)([N@]2CCC[C@H]2CN1c1ccccc1)N1CCCCC1,45.03671265,9.66580677,6,0,7.380738231,-1.856334428,4.618536329,2.762201901,0.825993215,1.210663698
NISVUI_spec_0_BA_2H,S=C(N[C@@H](c1ccccc1)C)NC(=O)c1sccc1,-41.40745926,-77.39028931,2,0,8.386662017,0.16397589,4.111343064,4.275318954,2.222917411,0.449859268
NISWAP_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@H](C)c1ccccc1,-29.05229187,-50.40681839,2,0,8.358471008,-0.069688393,4.2140797,4.144391308,2.037927677,0.490694548
NITXEW_spec_0_LB_E,c1(ccc([C@@H]2[C@H]3[C@@H]([C@H](C(=O)OC)N2)[C@H]2[C@@H](C3=O)[C@H]3C[C@@H]2C=C3)cc1)Cl,-5.995493889,40.27601624,8,0,8.568080415,-1.187723144,4.877901779,3.690178635,1.395827446,0.716420932
NOCMUQ_spec_0_LB_E,FC(F)(F)[C@H]1N[C@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@](NC(=O)c2ccccc2)([C@@H]1c1ccc(cc1)Br)C(=O)OC,-27.71314621,100.3197632,8,0,8.119827039,-0.591385334,4.355606187,3.764220852,1.626565628,0.614792286
NODCAN_spec_1_BA_1H,C(c1ccc(C)cc1)([C@@H]1[C@@H](C(c2ccc(cc2)C)(c2ccc(cc2)C)O)OC(O1)(C)C)(O)c1ccc(cc1)C,31.61554146,107.7311783,1,0,8.187909959,-1.511266678,4.849588318,3.338321641,1.149003858,0.870319097
NODHEW_spec_0_BB,O=C(OC)[C@H]1C[C@H](c2cccs2)N=C1N=P(c3ccccc3)(c4ccccc4)c5ccccc5,-60.37850189,46.71785355,4,0,7.505611341,-0.650352436,4.077981888,3.427629452,1.440497283,0.694204711
NODYEM_spec_0_BA_2H,O=C(O)c1c(NC(=O)Nc2[nH]c(=O)cc(C)n2)ccc(c1)C,-36.3008461,-86.10398102,2,0,8.213134926,0.162098304,4.025518311,4.187616615,2.178121121,0.459111291
NOHRAE_spec_0_LB,[O-][n+]1c(cccc1)C(C)(C)Nc1c(cccc1C(C)C)C(C)C,41.1950798,52.04916,6,0,7.558483089,-0.55745272,4.057967904,3.500515184,1.509820536,0.662330374
NOJFEA_spec_1_BA_2H,S=C(Nc1[nH]c2c(n1)cccc2)NCCCC,34.54806137,-72.48167419,2,0,7.813671589,-0.94899754,4.381334564,3.432337024,1.344446227,0.743800667
NOLDIC_spec_0_LB,O=C(OCC1)N1P2OC3=CC=C4C(C=CC=C4)=C3C5=C(O2)C=CC6=C5C=CC=C6,-72.87266541,15.04874611,6,0,7.798977433,0.053524822,3.872726306,3.926251128,1.990257857,0.502447457
NOLDOI_spec_0_LB,O=C(N(C)CC1)N1P2OC3=CC=C4C(C=CC=C4)=C3C5=C(O2)C=CC6=C5C=CC=C6,-67.0371933,29.08926392,6,0,7.602239018,-0.135676035,3.868957527,3.733281492,1.801181662,0.555191084
NOLFEC_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(cc1)F,-51.2215271,-121.8927155,2,0,8.127092482,0.426892428,3.850100027,4.276992455,2.375608988,0.420944695
NOQTUK_spec_0_BA_2H,S=C(NCC)Nc1ccccc1,10.72344208,-118.7870026,2,0,7.920394696,-0.994848747,4.457621721,3.462772974,1.34497692,0.743507182
NORMUF_spec_0_LB,c1[n+](ccc(c1)C(=O)Nc1ccncc1)[O-],17.31834602,-136.0974579,6,0,8.576733639,0.470185763,4.053273938,4.523459701,2.524093854,0.396181782
NOTPER_spec_1_BB,C1[C@H]([C@@H](O)c2ccnc3c2cc(cc3)OC)[N@@]2C[C@@](O)([C@H]1CC2)c1ccccc1,12.89769173,71.68531799,4,0,7.917972881,-0.296277712,4.107125297,3.810847584,1.767971301,0.565620041
NOYFOW_spec_0_BA_2H,S=C(NCCC)Nc1ccc(NC(=S)NCCC)cc1,47.94038391,-43.5174408,2,0,7.727384242,-0.436525263,4.081954753,3.64542949,1.627793174,0.61432866
NUGJIK_spec_0_LB,N1=C(c2ccccc2)C(=NC21CCCCC2)c1ccc2ccccc2[n+]1[O-],-48.37700653,26.27696419,6,0,7.751167005,0.399136801,3.676015102,4.075151903,2.258813222,0.442710354
NUQJUF_spec_0_BA_2H,O(c1cc(cc(c1OC)OC)C(=O)NC(=S)Nc1ccccc1F)C,-39.84176254,-47.6807518,2,0,8.182222777,0.167975966,4.007123405,4.175099371,2.175058389,0.459757772
NUSKIY_spec_0_LB,O=C(N1CCC(=C2c3[n+]([O-])cccc3CCc3cc(Cl)ccc23)CC1)Nc1ccccc1,-39.49289322,58.37117767,6,0,7.819957422,-0.494839291,4.157398356,3.662559066,1.613309305,0.619843942
NUWPOL_spec_0_LB_E,c1(ccccc1)S(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1c(cccc1)C,-29.51602745,27.81510162,8,0,8.709144307,-0.666488796,4.687816551,4.021327756,1.724798394,0.579777905
OBASOZ_spec_0_LB,[O-][n+]1c2[C@H]3[C@@H](Cc2cc2c1cccc2)c1c(C3)cc2c(cccc2)[n+]1[O-],-65.74256897,19.2210331,6,0,7.579680769,0.195568325,3.692056222,3.887624547,2.046776066,0.488573233
OBEKUD_spec_0_BA_2H,S=C(Nc1cc(ccc1)OC)NC(=O)CCc1ccccc1,-19.55611992,-25.53738403,2,0,7.875523099,-0.274807919,4.075165509,3.80035759,1.772040643,0.564321143
OBELAK_spec_0_BA_2H,S=C(Nc1c(Cl)cccc1Cl)NC(=O)CCc1ccccc1,-29.71868515,-44.82218552,2,0,8.374444099,-0.760313699,4.567378899,3.8070652,1.586658974,0.630255157
OBEWAT_spec_0_BB,C1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=NC(N=P(c5ccccc5)(c6ccccc6)c7ccccc7)=NC(N=P(c8ccccc8)(c9ccccc9)c%10ccccc%10)=N1,27.84103394,132.4450836,4,0,6.9251922,-0.885513346,3.905352773,3.019839427,1.167555237,0.856490527
OBUFUO_spec_0_LB_E,N1[C@H](c2ccccc2)[C@H]2C(=O)N(C(=O)[C@H]2[C@@H]1CC(=O)N)Cc1ccccc1,-37.86523056,20.29618645,8,0,8.765580748,-1.605799078,5.185689913,3.579890835,1.235671493,0.80927658
OBULAB_spec_1_LB_C,N1(c2c(C)cc(cc2C)C)[C]N([C@@H]([C@H]1C)C)c1c(cc(cc1C)C)C,9.866770744,62.19662094,7,0,7.406833962,-1.730781033,4.568807498,2.838026464,0.881454758,1.134488176
OBUNAC_spec_0_BA_2H,S(/C(=C(/C(=O)NC(=O)Nc1ccccc1F)\C#N)/NCc1ccccc1)C,-57.08625793,-34.10070419,2,0,8.15000448,0.04688524,4.05155962,4.09844486,2.072936332,0.482407484
OCAFEG_spec_0_LB_E,O(C(=O)C1(N[C@H]([C@]2([C@@H]1C)C(=O)N(c1c2ccc(Cl)c1)C)C(F)(F)F)C(=O)OCC)CC,-18.26063919,35.53532028,8,0,8.125949604,-0.881050677,4.50350014,3.622449463,1.456882392,0.686397204
OCEMAK_spec_0_BA_2H,n1c2c(c(NC(=S)NCc3ccccc3)nc1c1ccccc1)cccc2,-55.04691315,-15.81616116,2,0,8.035771027,0.412415963,3.811677532,4.224093495,2.340566025,0.42724708
OCEMEO_spec_0_BA_2H,n1c(nc(c2ccccc12)NC(=S)NCCCC)c1ccccc1,-9.282065392,-11.45323563,2,0,8.045675977,0.433776911,3.805949533,4.239726444,2.361471187,0.423464832
OCEMIS_spec_0_BA_2H,c1(ccccc1)c1nc2ccccc2c(n1)NC(=S)Nc1ccccc1,-59.51893616,-22.87289619,2,0,8.009267125,0.58662334,3.711321893,4.297945232,2.488646061,0.401824918
OCOQOP_spec_0_LB_E,Brc1cc2c(cc1)N(C(=O)[C@@]12[C@@]2(C(=O)N(c3c2cccc3)C)[C@H](C(=O)OCC)[C@H](N1)C(F)(F)F)C,-34.29164886,63.27902222,8,0,7.941075359,-0.470675569,4.205875464,3.735199895,1.658598593,0.602918635
OCULED_spec_0_LB,CN(P1OC2=C(C3=C(C=CC=C4)C4=CC=C3O1)C5=C(C=CC=C5)C=C2)C,-70.59988403,15.15367222,6,0,7.415650455,-0.304169018,3.859909737,3.555740719,1.63777043,0.610586186
OGIPEC_spec_0_LB_E,Br[C@]1([C@@]2(C(N(Cc3ccccc3)c4ccccc42)=O)N[C@H](C(F)(F)F)[C@H]1c5ccc(OC)c(OC)c5)[N+]([O-])=O,-43.95273972,64.98074341,8,0,7.682539857,-0.367598789,4.025069323,3.657470534,1.661721778,0.601785457
OHADAD_spec_0_BA_2H,S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC,-3.386708975,-96.34636688,2,0,8.037430923,-0.372007036,4.204718979,3.832711943,1.746808873,0.572472476
OHAFEJ_spec_1_BA_2H,O=C(OC)NC(=S)Nc1c(NC(=S)NC(=O)OC)cccc1,-3.46884203,-95.78736115,2,0,8.037240443,-0.371870979,4.204555711,3.832684732,1.746851899,0.572458375
OHAGOU_spec_1_BA_2H,S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC,-4.549384117,-96.6453476,2,0,8.123799903,-0.839743773,4.481771838,3.642028065,1.479812996,0.675761061
OHOWIU_spec_1_LB_E,C1(=O)[C@]23[C@H]([C@@H](N1)Cc1ccccc1)[C@@H]([C@H](C(=O)C2=C[C@@H]1C[C@@H]([C@@]([C@@H]([C@H]1[C@H]3OC(=O)C)O)(O)C(=O)C)C)C)C,35.58370209,110.2838058,8,0,8.951271335,-0.694026731,4.822649033,4.128622302,1.767236429,0.565855244
OJOWOA_spec_0_BA_2H,O=C(N[C@H](c1cccc2ccccc12)C)N[C@](CC)(C(=O)OC)CC1CCCCC1,43.73705673,86.62611389,2,0,7.892176475,-0.551520635,4.221848555,3.67032792,1.595427556,0.62679123
OKUQET_spec_2_LB_C,FC(F)(F)c1c(cccc1)CN1C(=C(N([C]1)C)C)C,-25.03787422,-42.68484497,7,0,8.013947485,-1.008672138,4.511309812,3.502637674,1.35974597,0.735431486
OLIPOQ_spec_1_BA_2H,Cc1csc(NC(Nc2ccc([N+]([O-])=O)cc2)=O)n1,-9.058756828,-132.4680023,2,0,8.355749868,0.225119904,4.065314982,4.290434886,2.264010488,0.441694067
OMANUM_spec_1_LB_C,FC([C@H]1N2C(=NN([C]2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1,-47.4082489,25.07030869,7,0,7.983606775,-1.159205597,4.571406186,3.412200589,1.273471705,0.785254981
OMIDIX_spec_0_BA_2H,S=C(Nc1cccc2ccc(c3ccc4c(c(NC(=S)NCCCC)ccc4)c3)cc12)NCCCC,28.95147133,88.42407227,2,0,7.672253948,0.530105264,3.571074342,4.101179606,2.35498796,0.424630621
OMOTOA_spec_0_LB_E,Clc1c([C@@H]2N[C@H](C(OC)=O)[C@@H](c3ccccc3)[C@H]2[N+]([O-])=O)cc4cc(OC)ccc4n1,-34.01895142,17.53055382,8,0,8.120697804,-0.142478885,4.131588344,3.989109459,1.925771997,0.519272272
OMUREV_spec_1_BA_2H,[nH]1c2ccccc2cc1C(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)c1[nH]c2c(c1)cccc2,-52.84794235,40.35856628,2,0,7.71780583,-0.450130962,4.083968396,3.633837434,1.616659731,0.618559355
ONARED_spec_0_BA_2H,Brc1c(NC(=S)NC(=O)c2cc(ccc2)C)ccc(S(=O)(=O)N)c1,-40.95452118,-84.86934662,2,0,8.576080566,0.553316587,4.011381989,4.564698577,2.5971689,0.385034643
ONARON_spec_0_BA_2H,Brc1c(NC(=S)NC(=O)Cc2ccccc2)ccc(c1)S(=O)(=O)N,-40.93397522,-84.77973175,2,0,8.56993079,0.286399974,4.141765408,4.428165382,2.36718485,0.422442717
ONATAB_spec_0_BA_2H,Clc1cc(NC(=S)NC(=O)c2c(Cl)cc(Cl)cc2Cl)ccc1Cl,-59.2180481,-133.575592,2,0,8.289871071,0.234997642,4.027436715,4.262434356,2.255571959,0.443346529
ONATEF_spec_1_BA_2H,S=C(Nc1cc(Oc2ccccc2)c(cc1)NS(=O)(=O)C)NC(=O)c1ccc(OC)cc1,-44.0258522,0.58828491,2,0,7.773344295,0.260739625,3.756302335,4.01704196,2.147940271,0.465562294
ONATUV_spec_0_BA_2H,S=C(N[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)NC(=O)c1c(cccc1)C,65.98687744,28.34192657,2,0,8.179338368,-0.263705668,4.221522018,3.95781635,1.855291788,0.538998775
OROCEE_spec_3_LB_C,[C]1N(C2=C(c3c4c2cccc4ccc3)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C,-19.42100143,92.6805954,7,0,7.168298839,0.308631687,3.429833576,3.738465263,2.037434502,0.490813324
OVIHAD_spec_0_BA_2H,Fc1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1,-52.96201324,-120.5114594,2,0,8.25912219,0.266698922,3.996211634,4.262910556,2.273704207,0.439810947
OVIHEH_spec_0_BA_2H,S=C(Nc1cccc(F)c1)NC(=O)c1ccc(F)cc1,-52.5187912,-121.0326309,2,0,8.274523842,0.385204564,3.944659639,4.329864203,2.376342414,0.420814776
OXIHUZ_spec_0_LB_E,ClCC[C@H]1C(=O)N[C@@]2([C@@]1(C)OC2=O)[C@@H]([C@H]1C=CCCC1)O,5.951265812,5.621999741,8,0,9.573269494,-1.93902987,5.756149682,3.817119812,1.26563801,0.790115335
OZADUQ_spec_0_LB_E,Brc1ccc([C@H]2N[C@@]3(c4c(N(C3=O)C)cccc4)[C@@]3([C@@H]2C(=O)OCC)c2c(N(C3=O)Cc3ccccc3)cccc2)cc1,11.94670963,120.3115311,8,0,7.893673102,-0.651658583,4.272665842,3.621007259,1.53436918,0.651733633
OZOTOO_spec_0_LB_E,O=C(OCC)C1([C@@H]([C@@H](c2ccc(cc2)Br)[C@@H](N1)C(F)(F)F)/C=C/C(=O)OC)C(=O)OCC,-19.26824188,35.28022003,8,0,8.845718319,-0.755388436,4.800553377,4.045164941,1.704320118,0.586744233
PACBIF_spec_0_LB_E,[S@@](=O)(C[C@@]12N[C@H]3[C@@H]([C@H]2CC(=O)C=C1)C(=O)CCC3)c1ccc(C)cc1,25.52897453,36.72930908,8,0,8.535290679,-0.443110421,4.48920055,4.046090129,1.823358652,0.548438454
PACNEO_spec_0_BA_2H,O(/N=C\Cc1ccc(NC(=O)NC(=O)c2c(cccc2F)F)cc1)C(C)(C)C,-16.90326118,-12.44809818,2,0,8.006491562,-0.127131656,4.066811609,3.939679953,1.908261265,0.524037258
PAFDIM_spec_0_LB_E,O=C([C@H]1[C@@H]([C@@H](c2ccccc2)N[C@]21c1cccc3cccc(c13)C2=O)c1ccccc1)c1ccccc1,-27.84265518,96.84236908,8,0,8.077540525,0.470049706,3.803745409,4.273795116,2.400965723,0.416499074
PAFROF_spec_0_LB_E,S([C@]12[C@@H](NCC2)[C@@H](CO)CCC1)c1ccccc1,36.05688858,0.088665836,8,0,7.876557132,-1.345739738,4.611148435,3.265408697,1.156208059,0.864896238
PAKJOC_spec_0_BA_2H,O=C(OCC)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,-11.36628056,-62.17501068,2,0,8.000151306,-0.405286577,4.202718941,3.797432365,1.715614673,0.582881469
PALKOF_spec_0_BA_2H,S=C(NCCNCc1ncccc1)Nc1ccccc1,-17.18192673,-46.67248917,2,0,7.847849106,-1.040237361,4.444043233,3.403805872,1.303530795,0.7671472
PAMFUF_spec_0_BA_2H,S=C(N[C@H](C(=O)N(CC)CC)C(C)(C)C)N[C@H]1[C@H](N(C)C)CCCC1,54.69307709,85.30770874,2,0,7.908013509,-2.074624271,4.99131889,2.916694619,0.852190342,1.173446766
PAMZOT_spec_0_BA_2H,N(C(=O)c1ccc(OC)cc1)C(=S)Nc1ccc(OC)cc1,-37.22978973,-52.77145386,2,0,7.418126693,-0.025905252,3.722015972,3.69611072,1.835192885,0.544901851
PAVYAO_spec_0_LB_E,O=C1NC(=O)[C@@H]2[C@@H](N[C@]1(C2)C)c1ccc(C#N)cc1,-13.88456249,-38.54227448,8,0,9.216011036,-0.209582195,4.712796616,4.503214421,2.151476265,0.464797133
PEGGAK_spec_0_BA_2H,S=C(NC(=O)c1ccc(OC)cc1)N[C@H](Cc1c2ccccc2[nH]c1)C(=O)O,-34.82627487,7.183104992,2,0,7.543380762,-0.347870525,3.945625644,3.597755119,1.640277495,0.609652942
PENDAP_spec_0_LB_E,[Si](OC[C@@]1(NC(=O)[C@@H]([C@@]1(O)[C@@H](OC)C[C@H](COC(=O)C)C)C)C(=O)O)(c1ccccc1)(C(C)(C)C)c1ccccc1,50.14302826,104.3817215,8,0,9.012769097,-0.845049996,4.928909546,4.083859551,1.691845698,0.591070451
PEPQUW_spec_0_BB,COC(N1C)=NC(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=CC1=O,-55.18769836,27.90765762,4,0,6.963614695,-0.531356988,3.747485842,3.216128854,1.380056555,0.724607985
PEPRUY_spec_0_BA_2H,[C@H]1(CC(C[C@@](C1)(CNC(=S)Nc1ccccc1)C)(C)C)NC(=S)Nc1ccccc1,48.83757782,75.26966095,2,0,7.952721838,-0.872860046,4.412790942,3.539930896,1.419862272,0.704293662
PEPZOB_spec_0_LB_E,Brc1cc2c(OC[C@]3([C@@H]2C(C(OCC)=O)(C(OCC)=O)N[C@@H]3c4ccccc4)[N+]([O-])=O)cc1,-22.80142212,36.84958267,8,0,8.57208049,-0.878520017,4.725300253,3.846780237,1.565796605,0.638652553
PEVLIM_spec_0_BA_2H,S=C(NC(=O)c1c(F)cccc1)Nc1ccc(OC)cc1,-50.51236725,-88.58101654,2,0,7.448821151,0.32074076,3.564040195,3.884780955,2.117193163,0.47232346
PEVROZ_spec_0_BA_2H,n1c(cc(c2cccc(c12)NC(=S)NCc1ccccc1)OCC(C)C)C(=O)NCc1ccccc1,-5.43429327,55.03666306,2,0,7.618266532,0.20599029,3.706138121,3.912128411,2.064783908,0.484312182
PEZCIJ_spec_0_LB_E,c1ccc(cc1)[C@H]1C[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,-46.91018295,-26.69802284,8,0,8.9416385,0.334836265,4.303401118,4.638237382,2.499563186,0.400069902
PEZFEI_spec_0_LB_E,C1(=O)[C@@H](C)[C@H]2[C@H](C3=C(C)C(=O)C=C[C@]3(C)CC2)N1,33.66966248,-0.792113721,8,0,9.173125871,-0.186969523,4.680047697,4.493078174,2.156789074,0.4636522
PEZFIM_spec_0_LB_E,C1(=O)N[C@@H]2c3c(cccc3)C[C@@H]2C1,7.015574932,-77.84068298,8,0,8.906835121,-1.392869881,5.149852501,3.75698262,1.370419678,0.729703474
PEZFOS_spec_0_LB_E,O=C1N[C@H](c2ccccc2)[C@H](C1)C,10.37899876,-74.3144455,8,0,8.949067212,-1.425251445,5.187159329,3.761907883,1.364133047,0.733066325
PEZJIN_spec_0_LB_E,O1[C@@H](C(C)(C)C)N(C(=O)c2ccccc2)[C@]2(C1=O)C[C@@](N[C@@H]2c1ccccc1)(C(=O)OCC)Cc1ccccc1,33.55002975,110.0252991,8,0,8.227584179,-0.531411411,4.379497795,3.848086384,1.690578408,0.591513529
PEZLUB_spec_0_LB_E,O(C)C(=O)[C@@]1(NC(=O)c2ccccc2)C[C@@](N[C@@H]1c1ccccc1)(C(=O)OC)Cc1ccccc1,-5.66498661,78.5847702,8,0,8.448812853,-0.804015206,4.626414029,3.822398823,1.579055903,0.633289802
PHSRBZ_spec_0_BB,O=C(c1ccccc1)N=P(c2ccccc2)(c3ccccc3)c4ccccc4,-60.70191956,28.21746445,4,0,8.298524296,-0.611848307,4.455186301,3.843337995,1.657758615,0.603224131
PIJNIF_spec_0_BA_1H,Oc1c(c2ccccc2cc1C(=O)OC)c1c(O)ccc2cc(ccc12)C(C)(C)C,-22.03908157,49.4167366,1,0,7.201034152,0.022531038,3.589251557,3.611782595,1.817227534,0.550288822
PIMFID_spec_0_BA_2H,O=S(NC(NC1=NC(OC)=CC(OC)=N1)=O)(c2c(OCC(F)(F)F)cccn2)=O,-34.82659149,-81.34901428,2,0,8.829364268,-0.307271118,4.568317693,4.261046575,1.987221461,0.503215177
PIQBOI_spec_0_BA_2H,ClCCC(NC(Nc1c(Cl)ccc([N+]([O-])=O)c1)=S)=O,17.09597015,-122.9525299,2,0,8.75627445,0.454348729,4.15096286,4.60531159,2.554695808,0.391436036
PITHOS_spec_0_LB_E,Clc1cccc([C@@H]2N[C@@H]([C@@H]3c4c(O[C@]23[N+]([O-])=O)cccc4)C(OC)=O)c1,-38.88841629,-10.84934521,8,0,8.796656166,-0.777103133,4.786879649,4.009776517,1.679414242,0.595445707
PITXUO_spec_0_BA_2H,S=C(Nc1c(cc(cc1C)C)C)NC(=O)C,27.0560379,-66.78218842,2,0,8.169025248,-0.857267914,4.513146581,3.655878667,1.48072399,0.675345309
PIXGEJ_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3c(Nc4c(C(C)C)cccc4C(C)C)cccc3)c5ccccc5)c(C(C)C)ccc1,61.03204727,121.1149292,4,0,6.908157864,-0.601480763,3.754819314,3.15333855,1.324104195,0.755227575
POFKIG_spec_0_BA_2H,Fc1ccccc1C(=O)NC(=S)NCCC(=O)O,10.0460043,-112.0876694,2,0,8.523072761,0.283052972,4.120009894,4.403062866,2.352781074,0.42502892
POMHUW_spec_0_BA_2H,O=S(c1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)(NC(NC3CCCCC3)=O)=O,16.73754501,55.4389267,2,0,6.999370474,0.716530558,3.141419958,3.857950516,2.36895773,0.42212657
PONSAN_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1,-56.62190628,-130.6134338,2,0,8.238468738,-0.016490108,4.127479423,4.110989315,2.047282544,0.488452365
PONSIU_spec_0_BA_1H,O[C@H]([C@](O)(COC(C)(C)C)C)[C@@H]1OC(O[C@@H]1CO)(C)C,24.26255035,10.07566357,1,0,9.303277993,-2.607967692,5.955622842,3.347655151,0.940858354,1.062859245
PONSOB_spec_0_BA_2H,S=C(NC(=O)c1cc(Cl)ccc1)Nc1c(c(ccc1)C)C,-30.47569466,-49.11513138,2,0,8.269299254,0.257066086,4.006116584,4.26318267,2.268372138,0.440844773
POPJIN_spec_0_BA_1H,O1[C@@H](C(c2c(OC)cccc2)(c2c(cccc2)OC)O)[C@@H](OC1)C(O)(c1ccccc1OC)c1c(OC)cccc1,13.35716343,114.682869,1,0,7.698186411,-1.589390604,4.643788508,3.054397904,1.004497356,0.99552278
POQVAT_spec_0_BA_2H,[C@@H](C(=O)O)(Cc1ccccc1)NC(=O)Nc1ccccc1,-32.08428192,-34.9152298,2,0,8.041811958,-1.572220211,4.807016085,3.234795873,1.08839914,0.918780587
POVCOS_spec_0_BA_1H,O1[C@@H](CO)[C@@H](OC1(C)C)[C@@H](O)[C@H]1COC(O1)(C)C,20.42633247,-1.169822454,1,0,9.448423595,-2.748079185,6.09825139,3.350172205,0.920235415,1.086678456
POWBUY_spec_0_BB,O=C(c1ccccc12)C(N=P(c3ccccc3)(c4ccccc4)c5ccccc5)=C(Cl)C2=O,-63.70067978,30.06586838,4,0,7.267538811,0.835934177,3.215802317,4.051736494,2.552484108,0.391775211
POXRIF_spec_0_LB_E,c1(cc(c(cc1[C@H]([C@@]1(CCC(=O)N1)C(=O)OCC)C=C)OC)Br)Br,1.788755536,-6.992978096,8,0,8.265761772,-0.682842847,4.474302309,3.791459463,1.606414125,0.622504487
PUFRAK_spec_0_BA_2H,S=C(Nc1n(nc(c1)C#N)c1c(Cl)cc(C(F)(F)F)cc1Cl)NC(=O)c1ccc(OC)cc1,-68.66657257,-30.87503815,2,0,8.618720828,0.57748031,4.020620259,4.598100569,2.629262089,0.380334849
PULTUO_spec_0_BA_1H,Oc1c(cc2c(c1c1c(O)c(cc3c1ccc(c3)Cl)CN1CCCC1)ccc(c2)Cl)CN1CCCC1,11.64123726,81.70309448,1,0,7.078147474,-0.567629783,3.822888628,3.255258845,1.385955907,0.721523676
PUPDAH_spec_0_LB_E,C1(=O)[C@H]2[C@](O)([C@@H]3CC[C@H]2C3)N/C/1=C/1\C(=O)[C@H]2CC[C@@H]1C2,3.760562658,6.132147312,8,0,7.629586474,0.091593569,3.768996453,3.860590022,1.977204742,0.505764516
PUQNOE_spec_0_LB_E,O=C(OCC)[C@H]1N[C@@H](C=C(c2ccccc2)c2ccccc2)[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1,-42.4798317,60.94477844,8,0,8.045050114,-0.678543445,4.36179678,3.683253334,1.555133791,0.643031491
PUTSON_spec_2_BA_PA,[Si](c1ccccc1)(c1ccccc1)(c1ccccc1)c1cc2ccccc2c2-c3c(OP(=O)(Oc12)O)c([Si](c1ccccc1)(c1ccccc1)c1ccccc1)cc1c3cccc1,25.88909721,136.1741791,3,0,7.607572453,0.049198209,3.779187122,3.828385331,1.939112006,0.515699968
PUYSIO_spec_0_LB_E,O=C(NCC)[C@@H]1NC(=O)C[C@H]1c1ccc(c2ccccc2)cc1,-13.9553442,-9.647787094,8,0,8.119527713,-0.669890221,4.394708967,3.724818746,1.578520307,0.633504679
QABCEE_spec_0_BA_2H,c1(cc(c(cc1)Cl)C(F)(F)F)NC(=O)Nc1c(cc(cc1)Oc1ccnc(c1)C(=O)NC)F,-67.6579895,-24.44445229,2,0,8.363505117,-0.443409747,4.403457432,3.960047685,1.780643723,0.561594657
QAJXII_spec_0_BA_2H,Brc1ccc(nc1)NC(=S)N[C@@H](C1CCCCC1)C,44.67526245,-4.263338566,2,0,7.981021693,-0.352496463,4.166759078,3.814262615,1.745793196,0.572805532
QAJXOO_spec_0_BA_2H,Brc1ccc(nc1)NC(=S)N[C@H](C1CCCCC1)C,44.67525101,-4.262828827,2,0,7.981103327,-0.352850211,4.166976769,3.814126558,1.745577454,0.572876327
QAPCUI_spec_0_BB,CC(C)c1c(N=P(C(C)C)(C(C)C)C2=C(NCCN(CC)CC)CCC2)c(C(C)C)ccc1,67.07316589,114.5474243,4,0,6.511007496,-2.022405596,4.266706546,2.24430095,0.590254649,1.694184029
QAQBEQ_spec_0_BB,Clc1ccc(P(c2ccc(Cl)cc2)(c3ccc(Cl)cc3)=NC4=C(C(N(c5ccc(F)cc5)C4=O)=O)Cl)cc1,-64.08573151,28.95403099,4,0,7.725642713,0.450593556,3.637524578,4.088118134,2.297264186,0.435300392
QARJAV_spec_2_LB_C,c1cccc(c1)N1[C]N2[C@H](CCC2=N1)Cc1ccccc1,-47.77890015,-21.3038044,7,0,8.007824921,-1.376896789,4.692360855,3.315464066,1.171297595,0.853753994
QAVJUV_spec_0_BA_2H,N(C(=S)NC(=O)c1c(cc(cc1C)C)C)c1c(C(C)C)cccc1C(C)C,16.57572937,50.15096664,2,0,8.179828174,-0.368632822,4.274230498,3.905597676,1.784378874,0.560419099
QAXKIM_spec_0_BB,O([C@@H]([C@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C)c1c2ccccc2ncc1)C(=O)c1ccccc1N(c1ccccc1C)c1ccccc1C,41.35214615,119.2462463,4,0,6.76861781,-0.299787983,3.534202896,3.234414914,1.48002819,0.675662806
QAXSUD_spec_0_BA_2H,S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(C(=O)C)cc1,32.18875122,-25.70910645,2,0,9.454573371,0.245610087,4.604481642,4.850091729,2.554401517,0.391481133
QAYRAM_spec_0_BA_2H,S=C(NC(=O)OCC(C)C)NCCCNC(=S)NC(=O)OCC(C)C,52.71854782,-0.616880238,2,0,8.407342681,-1.17694743,4.792145055,3.615197626,1.363653825,0.733323943
QAYWAR_spec_0_BA_2H,O=C(Nc1ccccc1C(F)(F)F)Nc1c(cccc1)C(F)(F)F,-67.60340118,-103.0737152,2,0,8.486282949,-0.699931605,4.593107277,3.893175672,1.649952407,0.606078088
QAYYOH_spec_0_BA_2H,O=C(Nc1ccc(cc1)C#N)Nc1ccc(C#N)cc1,-40.85748291,-125.1263885,2,0,8.637061311,0.008381111,4.3143401,4.322721211,2.165559302,0.461774471
QEGLUJ_spec_0_BA_2H,c1ccccc1NC(=S)NCCc1ncccc1,-23.39038086,-67.69953156,2,0,7.69660815,-0.78502165,4.2408149,3.45579325,1.408043887,0.710205136
QEMFEU_spec_1_BA_2H,O=C(Nc1sc2c(n1)c(Cl)ccc2)NCCC,12.827981,-100.3728714,2,0,8.014518925,-0.872696777,4.443607851,3.570911074,1.434803241,0.696959674
QEWHUY_spec_0_BA_2H,Clc1c(cccc1)C(=O)NC(=S)NCCO,14.70004368,-119.3281403,2,0,8.431152655,-0.227324027,4.329238341,4.101914314,1.943263423,0.514598272
QEXPIT_spec_0_BA_2H,S=C(NC(=O)COc1ccc(Cl)cc1Cl)Nc1c(Cl)cc(Cl)cc1Cl,-50.47344208,-129.7429047,2,0,8.659864463,-0.382891595,4.521378029,4.138486434,1.894009952,0.52798033
QICFOZ_spec_0_LB_E,C1[C@H]([C@@]2(CCC(=O)O2)[C@H]2[C@H]([C@@H](c3ccc(cc3)Cl)N[C@H]2C(=O)OC)C1=O)Sc1ccccc1,-15.65254974,74.69326782,8,0,7.97280385,-1.025570417,4.499187133,3.473616717,1.34091034,0.745762017
QILMOQ_spec_0_LB_E,Clc1ccc(cc1)[C@@H]1N[C@@]([C@H]2[C@@H]1C(=O)N(CC)C2=O)(C(=O)OC)Cc1c[nH]c2c1cccc2,-23.61906624,64.51948547,8,0,7.740064754,-1.198607703,4.469336229,3.270728526,1.196784549,0.835572285
QIQMUY_spec_0_BB,C1[C@@H]([C@@H](c2ccnc3ccc(cc23)OC)O)[N@@]2C[C@H]([C@@H](O)CO)[C@H]1CC2,36.88789749,53.27064896,4,0,7.942762466,-0.381150066,4.161956266,3.7808062,1.717280842,0.582315935
QITNOW_spec_0_BB,CC(C)(C)P(C(C)(C)C)/N=C1P(C(C)(C)C)(C(C)(C)C)=NC2=C/1c3c(C2)cccc3,53.28255463,96.14576721,4,0,6.061720087,-0.308196305,3.184958196,2.876761891,1.299194286,0.769707819
QONBEB_spec_0_LB,P(=O)(n1c(nc2c1cccc2)C)(n1c2ccccc2nc1C)n1c(nc2c1cccc2)C,-53.94860077,28.03676987,6,0,8.663020986,-0.90135038,4.782185683,3.880835303,1.5746861,0.635047201
QUCQUB_spec_1_BA_2H,N([C@H](c1c2ccccc2ccc1)C)C(=S)N[C@H](c1c2c(cccc2)ccc1)C,-45.73522568,49.1661644,2,0,7.768718358,-0.515193417,4.141955887,3.62676247,1.587825459,0.629792144
QUCRAI_spec_1_BA_2H,N(C(=S)N[C@@H](c1c2c(cccc2)ccc1)C)[C@@H](c1c2c(cccc2)ccc1)C,-45.91810989,49.18098831,2,0,7.768718358,-0.515002937,4.141860647,3.62685771,1.587945367,0.629744588
QUFZEZ_spec_0_BA_2H,[C@H](NS(=O)(=O)Nc1ccccc1)(P(=O)(OCC)OCC)c1ccccc1,2.60631299,-1.716477275,2,0,8.28557167,-1.068319525,4.676945597,3.608626073,1.392167373,0.718304436
QUGPEP_spec_0_LB_E,c1c(c2ccccc2n1C(=O)OC(C)(C)C)[C@@H]1[C@@H](C[C@H](C#N)N1)C(=O)OC,11.74658966,23.76377678,8,0,7.780283202,-1.194253879,4.487268541,3.293014661,1.208301382,0.827608091
QUQWOP_spec_0_LB_E,S(C[C@]12CC[C@H](CC1=O)C2(C)C)C[C@H]1NC[C@H](O)C1,55.26355743,10.89228535,8,0,8.51994345,-1.843789973,5.181866712,3.338076738,1.075168171,0.930087057
QUWJEZ_spec_0_LB_E,O=C1[C@@](C)(Cc2cc(ccc2)Br)C(=O)[C@H]2[C@@H]1[C@H](N[C@H]2c1ccccc1)C(=O)OCC,-15.88821888,74.32888031,8,0,8.679320614,-0.628283992,4.653802303,4.025518311,1.741027725,0.574373392
QUWKEZ_spec_0_BB,O=C(c1ccc([N+]([O-])=O)cc1)N=P(c2ccccc2)(c3ccccc3)c4c(c(P(c5ccccc5)c6ccccc6)ccc7)c7ccc4,-9.902591705,110.8503799,4,0,7.177986097,0.330128693,3.423928702,3.754057395,2.058008234,0.485906705
QUWSIN_spec_0_BA_2H,C1(=O)C(=O)C(=C1Nc1cccc2cc[nH]c12)Nc1cccc2cc[nH]c12,-64.7452774,-31.16884422,2,0,7.145305206,-0.437015068,3.791160137,3.354145069,1.483752827,0.673966702
QUZTUD_spec_0_LB_E,N1[C@@H]2c3c(O/C(=C\C(=O)OCC)/[C@H]2[C@@H](C1(C(=O)OCC)C(=O)OCC)c1ccccc1)cccc3,-6.494596481,74.27610779,8,0,8.145242485,-1.05305393,4.599148208,3.546094278,1.367077561,0.731487392
QUZXAN_spec_0_LB_E,N1[C@H]2c3cc(Br)ccc3O/C(=C\C(=O)OCC)/[C@@H]2[C@H](C1(C(=O)OCC)C(=O)OCC)c1ccccc1,-6.749352455,74.03636932,8,0,8.086329807,-0.906574969,4.496452388,3.589877419,1.433043072,0.697815732
RABZIG_spec_0_BB,c1(CN=P(c2ccccc2)(c3ccccc3)c4ccccc4)nc(CN=P(c5ccccc5)(c6ccccc6)c7ccccc7)ccc1,-13.00946808,108.5651093,4,0,7.20546961,-0.907336888,4.056403249,3.149066361,1.222341362,0.818102071
RAJJUH_spec_0_BA_1H,Clc1c(C(=O)O)c(c2c(c1)cccc2)c1c2ccccc2cc(Cl)c1C(=O)O,-80.10572052,10.66527081,1,0,8.353219208,0.344360254,4.004429477,4.348789731,2.361381594,0.423480899
RALGAO_spec_0_BA_2H,C(=O)(Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)c1cn(Cc2ccccn2)nn1,-66.58378601,-19.13110161,2,0,7.661369388,-0.70820387,4.184786629,3.476582759,1.444115167,0.692465548
RAPCER_spec_0_BA_2H,c1(C(=O)NC(=S)Nc2ccc(OC)cc2)occc1C,-45.72904205,-89.19944763,2,0,7.410126541,0.050885316,3.679620613,3.730505929,1.891047468,0.528807456
RASMIK_spec_0_BA_2H,C(C(=O)O)(NS(=O)(=O)NC(C(=O)O)(C)C)(C)C,31.28119659,-83.55189514,2,0,9.628127674,-2.376915703,6.002521688,3.625605986,1.09495804,0.913277006
RASMOQ_spec_0_BA_2H,COC(=O)C(C)(C)NS(=O)(=O)NC(C)(C(=O)OC)C,48.72668839,-27.99037743,2,0,9.483499088,-2.479284986,5.981392037,3.502107051,1.025242429,0.975379063
RASWOA_spec_0_BA_2H,[C@@H](C)(NS(=O)(=O)N[C@H](C(=O)OC)C)C(=O)OC,30.41472816,-84.57629395,2,0,9.58039888,-1.994024107,5.787211494,3.793187386,1.2431091,0.804434623
RASWUG_spec_0_BA_2H,CC[C@H](C)[C@@H](C(=O)OC)NS(=O)(=O)N[C@@H]([C@H](CC)C)C(=O)OC,28.13575935,10.09514141,2,0,9.302407228,-2.105672477,5.704039853,3.598367375,1.135006776,0.881052009
RAWMIN_spec_0_LB_E,c12ccccc1[C@H](C(=O)N2C)C[C@]1([C@@H](CC(=O)N1)c1ccccc1)c1ccccc1,-20.17215157,75.16352081,8,0,8.120316844,-1.158906272,4.639611558,3.480705286,1.305638321,0.765908892
RAZREP_spec_0_BB,O=C(OCC)[C@]1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)Cc5c(c6n1ccn6)cccc5,-15.12835884,90.79508209,4,0,7.021384495,-0.45981822,3.740601358,3.280783138,1.438744331,0.695050523
REBFIQ_spec_0_LB,c1(cc(c[n+](c1c1ccccn1)[O-])OC)Br,22.64567184,-139.7299652,6,0,8.082656268,-0.540853767,4.311755017,3.770901251,1.648945289,0.606448259
REDKOB_spec_0_BA_2H,c1c(c2cc(NC(=S)NC)n[nH]2)nccc1,7.534790993,-132.2792969,2,0,7.672852599,-0.11164837,3.892250484,3.780602114,1.836078177,0.544639119
REMPAC_spec_0_BA_2H,S=C(NC(c1ccc([N+]([O-])=O)cc1)=O)Nc2ccc(C(OCC)=O)cc2,-43.877388,-52.2633934,2,0,8.398662244,1.276867687,3.560897279,4.837764966,3.286246138,0.30429857
REMPEG_spec_0_LB_E,O=C(OC)[C@H]1[C@@H]([C@]2(c3c(NC2=O)cccc3)[C@H](N1)c1ccc(Br)cc1)c1ccccc1,-32.00695038,59.83421707,8,0,8.123364521,-0.992399722,4.557882121,3.5654824,1.394580246,0.717061641
RENNOQ_spec_0_BA_2H,N(c1ncc(s1)C)C(=S)Nc1c2c(ccc1)cccc2,-51.80299759,-78.44902039,2,0,7.549312847,-0.211895164,3.880604006,3.668708842,1.734191964,0.576637432
REQLOR_spec_0_BA_2H,N(C(=S)Nc1c(cccc1C)C)C(=O)c1cc(ccc1)C(=O)NC(=S)Nc1c(cccc1C)C,-47.2048111,42.11306763,2,0,8.422825967,0.630542538,3.896141715,4.526684252,2.629636166,0.380280745
RETDEB_spec_0_LB_E,S=C1N[C@]2([C@H]([C@]31N=C(OC3=O)c1ccc(cc1)C)c1ccccc1)c1c(N(C)C2=O)cccc1,-39.61872101,44.57916641,8,0,8.195284248,0.060273249,4.0675055,4.127778749,2.09447257,0.477447169
RETYIB_spec_0_LB_E,O=C(n1nccc1)[C@H]1[C@@H](N[C@@H]([C@@H]1c1ccc(cc1)Br)C(=O)OCC)c1ccccc1,-31.7592926,47.43942261,8,0,8.511426282,-0.675250866,4.593338574,3.918087708,1.671051572,0.598425576
REZGOT_spec_0_BA_2H,S=C(NC(=O)CC(C)C)Nc1ccccc1,34.7861557,-62.57704163,2,0,8.034492092,-0.381667082,4.208079587,3.826412505,1.739681053,0.574818009
REZHAI_spec_0_LB_E,CCOc1c([C@@H]2[C@@H](c3ccccc3)N[C@]4(c(n5)c(c6c4cccc6)nc7c5cccc7)[C@H]2c8onc(C)c8[N+]([O-])=O)cccc1,-26.71175003,100.5267868,8,0,8.01579786,0.533288998,3.741254431,4.274543429,2.441924475,0.409513075
RICKIZ_spec_0_LB_E,O=N(=O)[C@H]1[C@@H]([C@@]2(N[C@H]1c1ccccc1)c1ccccc1N(C2=O)Cc1ccccc1)c1ccc(cc1)Br,-26.43452263,92.82367706,8,0,8.175964155,-0.618460676,4.397212416,3.778751739,1.623638269,0.615900733
RIHBEQ_spec_0_LB_E,[C@]12([C@@]3([C@@H]([C@H](N2)c2ccccc2)c2ccccc2)CN(C/C(=C\c2ccccc2)/C3=O)C)C(=O)Nc2ccccc12,13.93540668,120.3272324,8,0,7.928041099,0.042123246,3.942958926,3.985082172,2.013827714,0.496566808
RIHVEM_spec_1_BA_2H,c1ccc(cc1)NC1=C(Nc2c(NC3=C(C(=O)C3=O)Nc3ccccc3)cccc2)C(=O)C1=O,-65.90177155,-11.72936153,2,0,7.439242738,-0.007945729,3.723594233,3.715648505,1.853859866,0.539415097
RINNAF_spec_0_BA_2H,N(C(=O)C[C@@H]1C[C@@H](C1(C)C)CC)C(=S)Nc1ccccc1,46.66536713,5.964679241,2,0,7.999797558,-0.411517987,4.205657772,3.794139785,1.711444141,0.584301863
RIZCUZ_spec_0_BA_2H,O=C(C(C)(C)C)NC(Nc1cc([N+]([O-])=O)ccc1)=S,32.40797806,-61.71787643,2,0,8.543535733,0.180520421,4.181507656,4.362028077,2.275170884,0.439527425
ROFZUI_spec_0_BA_1H,[C@@H]1(OC(O[C@H]1[C@H](O)CC(=O)OC(C)(C)C)(C)C)CO,20.79506683,-0.114903323,1,0,9.350952364,-2.406875453,5.878913908,3.472038455,1.025278752,0.975344508
ROPYAZ_spec_0_LB_E,Cl[C@H]([C@@H]1C2(N[C@@](c3ccccc3)(C(F)(F)F)C1)c1c(-c3c2cccc3)cccc1)c1ccccc1,-29.47951508,95.54123688,8,0,7.866434491,-0.514948515,4.190691503,3.675742988,1.612035449,0.620333753
ROYWUZ_spec_0_LB_E,Cc1ccc([C@@H]2[C@@H]([N+]([O-])=O)[C@@H](c3ccc(Cl)cc3)N[C@@]24C(OCC4)=O)cc1,-26.50245857,25.99277878,8,0,8.776383674,-0.811797666,4.79409067,3.982293004,1.653979728,0.604602332
RUJWUR01_spec_2_LB_C,N1([C]N([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1c2c(ccc1C1CCCCCCC1)cccc2)c1c(ccc2c1cccc2)C1CCCCCCC1,75.0490036,127.7126541,7,0,7.402208024,-0.559112615,3.98066032,3.421547705,1.470483256,0.680048546
RUPSOL_spec_1_LB_C,[C@@H]1(CCC2=NN([C]N12)c1c(c(c(c(c1F)F)F)F)F)C(C)C,8.688818932,-45.74916077,7,0,9.147601579,-0.936725199,5.042163389,4.10543819,1.671368164,0.598312222
RUVZEN_spec_0_LB_E,[C@H]12NC(=O)[C@H](C=C1)C2,40.50110245,-120.5094604,8,0,9.141533437,-1.648901934,5.395217685,3.746315752,1.300677983,0.768829805
RUXNII_spec_0_BA_2H,N1(CCN(CC1)CCCNC(=S)NCCCCC)CCCNC(=S)NCCCCC,58.89492416,93.53594208,2,0,7.808964017,-2.090189191,4.949576604,2.859387413,0.825938967,1.210743215
RUXPEG_spec_0_BA_2H,S=C(NCCCN1CCN(CC1)CCCNC(=S)NCc1ccccc1)NCc1ccccc1,53.8337059,90.84487915,2,0,7.81524985,-1.28606514,4.550657495,3.264592355,1.170991583,0.853977103
RUYDIZ_spec_0_LB_E,S(=O)(=O)(c1ccccc1)[C@H]1[C@H](C(=O)C)[C@@H](c2ccccc2)N[C@H]1C(=O)OC,-21.71410751,22.33608055,8,0,8.642204265,-0.30343431,4.472819288,4.169384978,1.943267766,0.514597122
RUZVEQ_spec_0_LB_E,O=C(O1)C[C@H]([C@@H]2NC(CC2)=O)[C@H]1CCCOS(=O)(c3ccc(C)cc3)=O,12.51164055,17.28178978,8,0,9.358843669,-0.735415269,5.047129469,4.3117142,1.841728002,0.542968342
SABKAI_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(OC)cc1)c1ccc(cc1)Cl,-48.53770065,-89.07116699,2,0,7.56939486,0.367489943,3.600952458,3.968442402,2.186717997,0.457306338
SABLUD_spec_0_LB_E,S1CN(C(=O)[C@H]2NC(=S)CC2)[C@H](C(=O)O)C1,22.68207359,-90.544487,8,0,8.220971809,-1.315072491,4.76802215,3.452949659,1.250294249,0.799811725
SAFPAT_spec_0_BA_2H,Clc1ccccc1C(=O)NC(=S)NCCC,11.66768456,-98.16213989,2,0,8.424485862,-0.146696652,4.285591257,4.138894605,1.998609704,0.500347816
SAGKAO_spec_0_BA_2H,C(=S)(Nc1cc(Cl)c(cc1Cl)Cl)NC(=O)c1ccccc1,-54.70100403,-130.6867828,2,0,8.357573032,0.425885606,3.965843713,4.391729319,2.431675049,0.411239158
SAGRID_spec_0_BA_2H,C(=O)(Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cccc2cccnc12)Nc1cccc2cccnc12,-53.04607391,41.36592102,2,0,7.303621126,-0.193554681,3.748587903,3.555033222,1.685736274,0.593212601
SAHDUB_spec_0_LB_E,[C@]1(CC(C(=O)N1)(c1ccccc1)c1ccccc1)(CC(=O)C)C,-19.69239426,16.00237465,8,0,8.432458802,-1.524573052,4.978515927,3.453942875,1.198120239,0.834640771
SALFET_spec_0_LB_E,S1(=O)(=O)N(c2c([C@]31[C@H]([C@@H](N[C@@H]3c1ccccc1)C(=O)OC)c1ccccc1)cccc2)C,-27.474123,62.61703873,8,0,7.910843494,-1.054278443,4.482560969,3.428282526,1.310982847,0.762786487
SALYAF_spec_0_LB_E,O=C1NCCC[C@]21N[C@@H]([C@@]1(c3c(cccc3)NC1=O)[C@@H]2C(=O)OC)c1ccccc1,-24.39487839,64.03497314,8,0,7.878761255,-1.314528263,4.596644759,3.282116496,1.171755624,0.853420269
SEFZEL_spec_0_LB_E,Clc1cccc([C@H]2N[C@H]([C@@](F)([C@H]2C(=O)OC)c2ncccc2)C(=O)OC)c1,-36.37727737,-1.236569166,8,0,8.606829447,-0.946113132,4.776471289,3.830358157,1.535824537,0.651116046
SEJYAI_spec_0_LB_E,S(=O)(=O)([C@H]1C[C@H](C(=O)OC)N[C@@H]1c1ccccc1)c1ccccc1,-29.12295151,-2.137192011,8,0,8.78019327,-0.503410882,4.641802076,4.138391194,1.844788015,0.542067702
SENBET_spec_0_BA_1H,O(C[C@@]1([C@H]2OC(O[C@H]2[C@@H](C1)O)(C)C)O)Cc1ccc(OC)cc1,15.47936726,2.778390169,1,0,8.173487918,-1.806728048,4.990107983,3.183379935,1.015399651,0.984833902
SEPPIP_spec_0_LB_E,C1(=O)[C@]2(CC[C@H](C)N2)c2c(C=C1)cccc2,-2.272150755,-35.79475784,8,0,8.368838551,0.108383002,4.130227774,4.238610777,2.174918951,0.459787248
SEPQIN_spec_0_BA_2H,O=C(NCCc1ccc(c(OC)c1)OC)NCCc1ccc(c(OC)c1)OC,1.048492551,26.754076,2,0,7.42370503,-2.129291972,4.776498501,2.647206529,0.73356062,1.363213853
SERVAO_spec_0_LB_E,Brc1ccc(cc1)[C@H]1[C@@](C(=O)OC)(NC(=O)c2ccccc2)[C@H]([C@@H](N1)C(=O)OC)c1ccccc1,-22.51822281,70.41925812,8,0,8.675102847,-0.802872327,4.738987587,3.93611526,1.634632192,0.611758416
SESMIP_BA_2H,O=C1C(=C1Nc1ccc(cc1)C(C)(C)C)Nc1ccc(cc1)C(C)(C)C,17.2337532,49.38657761,2,0,7.025765531,-1.415645822,4.220705676,2.805059855,0.932114366,1.072829727
SEWSOF_spec_0_BA_2H,C(=S)(Nc1cc(Br)ccc1)NC(=O)c1c(cccc1)Cl,-53.08213806,-125.3133469,2,0,8.194331849,0.333829443,3.930251203,4.264080646,2.313132522,0.432314185
SEYNUI_spec_0_BA_2H,[nH]1c2ccccc2c(c1)CCNC(=O)Nc1ccccc1OC,-19.26274681,-22.14370155,2,0,7.516332632,-1.625228017,4.570780324,2.945552308,0.949102536,1.053626939
SEZROF_spec_0_BA_2H,S=C(NC(=O)Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1,-54.14507675,-82.38774109,2,0,8.167610255,0.010068218,4.078771019,4.088839237,2.049466153,0.487931942
SIDCEQ_spec_0_LB_E,Brc1ccc([C@@H]2N[C@](C)(C(OCC)=O)[C@H](C(c3ccc([N+]([O-])=O)cc3)=O)[C@@]2(C)C(F)(F)F)cc1,-16.44240952,63.67851639,8,0,8.988986334,1.175314746,3.906835794,5.08215054,3.305520819,0.302524187
SIFJUM_spec_0_BB,Br[C@H]([C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1)C,35.74729538,49.54814148,4,0,8.060859937,-0.266263539,4.163561738,3.897298199,1.824031227,0.548236228
SIGBIT_spec_0_BA_2H,N(C(=O)NCCCC(=O)O)CCCC(=O)O,41.39162827,-77.15218353,2,0,9.319604832,-2.540129674,5.929867253,3.389737579,0.96885144,1.032149986
SIGJOK_spec_0_LB_E,N1[C@H]([C@@H](CC1=O)C(F)(F)F)C(=O)O,39.28888321,-122.9128876,8,0,10.02949581,-1.844361413,5.936928611,4.092567198,1.410586801,0.708924824
SIKDIC_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1Cl)NC(Oc2ccccc2)=O,-27.76561356,-125.5945206,2,0,8.80490122,0.682298619,4.061301301,4.743599919,2.770262353,0.360976641
SILTOW_spec_0_BA_2H,O=C(Nc1cccc([N+]([O-])=O)c1)Nc2cccc([N+]([O-])=O)c2,-24.91693878,-122.2067871,2,0,8.796873857,0.342210554,4.227331652,4.569542206,2.469727678,0.404902941
SIMDOI_spec_0_BA_2H,o1cccc1C(=O)NC(=S)Nc1nc(ccc1)C,-3.061547995,-129.6787109,2,0,8.081078007,-0.104464561,4.092771284,3.988306723,1.943254266,0.514600697
SINMAE_spec_1_BA_1H,Oc1c(c2c(O)ccc3c2ccc(c3)C(=O)O)c2c(cc1)cc(cc2)C(=O)O,-77.79383087,11.71290016,1,0,7.934136452,0.171241334,3.881447559,4.052688893,2.115742518,0.472647305
SISCUV_spec_0_LB_E,O(C(=O)[C@@]1(N[C@H](c2ccccc2)[C@@](C#N)(c2ccccc2)C1)C)C,-21.44095039,16.28125763,8,0,8.747076997,-1.186389785,4.966733391,3.780343606,1.438671724,0.695085601
SISSOE01_spec_0_BA_2H,O=C(Nc1nn(c(C)c1)C(=O)Nc1ccc(cc1)C)Nc1ccc(C)cc1,-67.3285675,-15.17927074,2,0,7.682240531,-1.191287837,4.436764184,3.245476347,1.187026883,0.842440904
SITKUC_spec_0_BA_2H,c1cc(ccc1C(=O)NC(=S)NCc1ncccc1)c1ccccc1,-61.55397797,-24.67783546,2,0,8.317164104,0.157907748,4.079628178,4.237535926,2.200777858,0.454384797
SIWBAD_spec_0_LB,S(=O)(=O)(c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1,26.25665855,-139.3214264,6,0,8.604815803,0.908262076,3.848276864,4.75653894,2.939583544,0.340184242
SIYVEC_spec_0_BA_2H,S=C(NC(=O)c1c(cccc1)C)Nc1ncccc1C,-30.14793015,-69.83364105,2,0,8.374308042,-0.082913133,4.228610588,4.145697455,2.032205027,0.492076334
SIZKUK_spec_1_LB_C,N1([C]N([C@H]2[C@@H]1[C@@H]1c3c(cccc3)[C@H]2c2ccccc12)C)C,-30.17658806,10.26714802,7,0,7.668471564,-1.337930066,4.503200815,3.165270749,1.112424176,0.898937673
SIZLAR_spec_1_LB_C,N1([C]N(C)[C@H]2[C@@H]1[C@H]1c3c([C@@H]2C1)cccc3)C,-3.50129962,-37.46306229,7,0,7.647273884,-1.809313131,4.728293507,2.918980376,0.901006507,1.109869897
SOYHAQ_spec_0_BA_1H,c1(c(ccc2ccccc12)O)c1c(O)c(/C=N/CCO)cc2c1cccc2,-68.76222992,16.63173103,1,0,7.216735129,-0.027891684,3.622313406,3.594421722,1.783372402,0.560735379
SUHNOB_spec_0_BA_2H,O=C(NC(=O)NCCCC)c1cc(C(=O)NC(=O)NCCCC)ccc1,11.99044418,13.68464279,2,0,9.469104258,0.203704533,4.632699863,4.836404396,2.524533012,0.396112863
SUKWIF_spec_1_BA_1H,Oc1c(c2ccccc2cc1CN[C@H](C(O)(c1ccccc1)c1ccccc1)c1ccccc1)c1c(O)c(cc2ccccc12)CN[C@H](C(O)(c1ccccc1)c1ccccc1)c1ccccc1,73.87548065,137.2841797,1,0,7.800174735,-0.119022659,3.959598697,3.840576038,1.862565557,0.536893854
SUNDEM_spec_1_LB_C,N1(N=C2N([C]1)[C@@H]1[C@H](OC2)[C@]2(C([C@@H]1CC2)(C)C)C)c1ccccc1,32.30422211,41.69126892,7,0,8.112697652,-1.397441396,4.755069524,3.357628128,1.185436574,0.843571071
SUNLAR_spec_0_BA_1H,Oc1c(c2c(cc1)ccc1c2C=CCO1)c1c2c(ccc3OCC=Cc23)ccc1O,-30.4874382,53.93907928,1,0,6.929627658,-0.187758653,3.558693156,3.370934502,1.596541051,0.626354079
SUXKON_spec_0_LB_E,O(C(=O)[C@]1(C[C@]2(NC1=O)C(=O)c1cc(Cl)ccc1O2)CCCC(F)(F)F)C,-35.61585999,-12.62712097,8,0,8.955761216,0.683087749,4.136336733,4.819424483,2.807659753,0.356168513
SUYWOZ_spec_0_BA_2H,S=C(NC(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1,-51.52880096,-123.0031738,2,0,8.286306378,0.548799495,3.868753441,4.417552936,2.522101013,0.396494825
SUZNIL_spec_0_BA_2H,O=C(Nc1ccc(OC)cc1)Nc2sc([N+]([O-])=O)cn2,-9.211102486,-131.9920654,2,0,7.979198529,0.335489338,3.821854595,4.157343934,2.261141568,0.442254485
Sq1,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N(C)C,39.88191986,19.49607468,2,0,7.75884062,-0.160601677,3.959721148,3.799119471,1.822515806,0.548692086
Sq10,N(C1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](c1c2c(ncc1)cccc2)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,18.85721207,81.10441589,2,0,7.86466575,0.178833314,3.842916218,4.021749532,2.104452502,0.475182975
Sq12,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N(C)C,40.70176315,19.2519474,2,0,7.539190207,-0.382156888,3.960673547,3.57851666,1.616616635,0.618575844
Sq14,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N1CCCCC1,28.44058609,57.05722046,2,0,7.522047026,-0.393123081,3.957585053,3.564461972,1.605194706,0.622977385
Sq15,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N1CCCCC1,27.69644165,57.00156784,2,0,7.734976223,-0.168873942,3.951925082,3.78305114,1.810696766,0.552273588
Sq17,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)NC1=C(Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)C1=O,-37.21666718,73.39992523,2,0,7.758568506,0.457831788,3.650368359,4.108200147,2.311726761,0.432577075
Sq18,C1(=O)C(=O)C(=C1Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H]([C@@H](N(C)C)c1ccccc1)c1ccccc1,-35.42541122,73.36051178,2,0,7.796610041,-0.086396192,3.941503117,3.855106925,1.885302252,0.530418928
Sq19,C1(=O)C(=O)C(=C1Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H](CN(CC)CC)Cc1ccccc1,24.12391663,55.52216721,2,0,7.817508396,-0.051592813,3.934550604,3.882957792,1.916020752,0.521915015
Sq2,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N1CCCC1,26.00279808,54.60816193,2,0,7.747275775,-0.164220793,3.955748284,3.791527491,1.817062119,0.550338918
Sq20,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=O)C1=O)Nc1ccc(cc1)C(F)(F)F,-69.26209259,-98.17427826,2,0,7.961538331,0.314346081,3.823596125,4.137942206,2.239065678,0.446614858
Sq21,c1c(cc(cc1C(C)(C)C)C(C)(C)C)NC1=C(C(=O)C1=O)Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C,55.47727966,108.1547012,2,0,7.132760751,-0.456933812,3.794847282,3.33791347,1.467999303,0.681199233
Sq22,C1(=C(C(=O)C1=O)NCCCCCCCCCCCC)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,19.53112221,54.85355759,2,0,7.875305407,-0.146995977,4.011150692,3.864154715,1.861272837,0.537266746
Sq3,c1c(cccc1)NC1=C(C(=O)C1=O)Nc1ccccc1,-62.00959015,-77.29818726,2,0,7.367050897,-0.356033945,3.861542421,3.505508476,1.591150418,0.628476094
Sq4,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)Nc1ccccc1,-69.63041687,-98.50382996,2,0,7.847087187,0.195976496,3.825555346,4.021531841,2.113773935,0.473087488
Sq5,N(C1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](c1c2c(ncc1)ccc(c2)OC)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,19.14674568,82.49454498,2,0,7.880910956,0.122750621,3.879080167,4.001830788,2.064232881,0.484441465
Sq6,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,-73.19995117,-100.353775,2,0,8.359151293,0.611630615,3.873760339,4.485390954,2.596796169,0.385089909
Sq7,N(C1=C(C(=O)C1=O)Nc1ccc(cc1)C(F)(F)F)[C@H](c1c2c(ncc1)ccc(c2)OC)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,18.40273476,82.50492096,2,0,7.675165568,0.031973394,3.821596087,3.853569481,1.94290519,0.514693154
Sq8,N(C1=C(C(=O)C1=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](c1c2c(ncc1)ccc(c2)OC)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,23.93262863,96.56123352,2,0,7.929401669,0.000870765,3.964265452,3.965136217,1.983003586,0.504285523
Sq9,N(C1=C(C(=O)C1=O)Nc1ccc(cc1)C(F)(F)F)[C@H](c1c2c(ncc1)cccc2)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,18.62685776,80.33659363,2,0,7.650893,0.115811714,3.767540643,3.883352357,2.001362023,0.499659726
TADSIB_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NCCO,12.79421616,-115.6184235,2,0,8.413982262,-0.090205788,4.252094025,4.161888237,2.036798057,0.49096669
TAKNIG_spec_0_LB_E,N1[C@H]2CC[C@H](C[C@H]2CC1=O)NC(=O)OC(C)(C)C,56.39143372,2.166075468,8,0,9.269236533,-2.487856576,5.878546554,3.390689978,0.977858933,1.022642393
TAPRAD_spec_0_BA_2H,c1(ccccc1)NC(=O)Nc1c(c(F)nc(F)c1F)F,1.65338397,-146.914032,2,0,8.576978542,-0.463138011,4.520058276,4.056920266,1.820618345,0.549263937
TAQSUB_spec_0_LB_E,S1(=O)(=O)N(C(=O)[C@H]2N[C@H]([C@H](C(=O)OC(C)(C)C)C2)[C@@H](NC(=O)C)[C@](OC)(C)CCC)[C@H]2[C@@]3(C1)C(C)(C)[C@@H](C2)CC3,62.72161102,110.082634,8,0,8.261788907,-1.815027525,5.038408216,3.223380691,1.031097783,0.969840122
TAVREP_spec_2_LB_C,N1([C]N([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1[C@@H](c1ccccc1)C)c1ccccc1[C@H](C)c1ccccc1,33.34885025,126.9475937,7,0,7.246531611,-1.29988853,4.27321007,2.97332154,1.034426208,0.966719513
TAXTIX_spec_0_LB,CC(C1=CC=CC=C1)N(C(C)C2=CC=CC=C2)P3OC4=CC=CC5=C4C6=C(O3)C=CC=C6OP(N(C(C)C7=CC=CC=C7)C(C8=CC=CC=C8)C)O5,34.87439346,122.2704239,6,0,7.976178063,-0.762164075,4.369171069,3.607006994,1.488897923,0.671637716
TAYDON_spec_0_BA_1H,Oc1c(cccc1C(C)C)[C@@H](OC)c1cc2c(c(c3c4ccccc4ccc3O)c1O)cccc2,-23.12219429,85.30538177,1,0,7.533013219,-0.299134909,3.916074064,3.616939155,1.670327047,0.598685151
TEMVUC_spec_0_BB,Fc1c(F)c(N=[N+]=[N-])c(F)c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c1C#N,-60.65390015,24.97148323,4,0,7.595545014,-0.106831952,3.851188483,3.744356531,1.820244048,0.549376882
TETSOB_spec_0_BA_2H,S=C(NCc1cccc(CNC(=S)NCCCC)c1)NCCCC,49.65155029,33.95444107,2,0,7.905537272,-1.199614525,4.552575898,3.352961373,1.234724058,0.809897559
TETTIW_spec_0_BA_2H,S=C(NC)NCc1cc(cc(c1)CNC(=S)NC)C(C)C,47.83007431,0.464080065,2,0,8.073513238,-1.24775149,4.660632364,3.412880874,1.249589643,0.800262715
TEWFIL_spec_0_LB_E,O=C(Nc1c(O)cccc1)[C@H]1NCCC1,26.72634888,-73.4578476,8,0,7.694975466,-1.667514531,4.681244998,3.013730468,0.970102113,1.030819319
TEZRUN_spec_0_BB,CC(C)c1cccc(C(C)C)c1N=P(C2=C(C)C(C)=C(C)[C@@H]2C)(c3ccccc3)c4ccccc4,42.90756226,107.3341904,4,0,6.650493127,-0.746109349,3.698301238,2.952191889,1.178302738,0.84867833
TIBLIA_spec_0_BA_2H,N(C(=S)NC(=O)c1c(C)cccc1)c1cc(ccc1)OC,-35.41301727,-51.29551315,2,0,7.734268726,0.096954215,3.818657256,3.915611471,2.007513657,0.498128616
TIDNAW_spec_0_BA_2H,N(C(=S)NC(=O)c1ccccc1)C(C)(C)C,34.86122894,-63.19599533,2,0,8.285408402,-0.092573179,4.188990791,4.096417611,2.002945111,0.499264805
TIDNIG_spec_0_LB_E,c1(c([C@H]2C3(C(=O)c4c(C3=O)cccc4)[C@@H]3[C@](C(=O)Oc4c3cccc4)(C(=O)OCC)N2)cc(cc1)Br)O,-23.97916985,55.40578461,8,0,8.028151836,0.637046062,3.695552887,4.332598949,2.539730079,0.39374263
TIFHIA_spec_0_LB_E,N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1,6.825026035,-104.4532166,8,0,8.471017354,-0.890683512,4.680850433,3.790166921,1.534482408,0.651685542
TIFHOG_spec_0_LB_E,N(C(=O)[C@H]1NC(=O)CC1)c1ccc(F)cc1,6.455163002,-104.3826218,8,0,8.520814214,-1.216295113,4.868554663,3.652259551,1.369913737,0.72997297
TIQQUG_spec_1_LB_C,N1([C]N(C2=C1C(=O)c1c(C2=O)cccc1)c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C,-45.69331741,57.41513443,7,0,8.233407418,1.162498177,3.535454621,4.697952797,3.121346878,0.320374517
TIVDAE_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)n(nc1C)c1ccccc1)Nc1ccccc1OC,-57.31126785,-33.51112366,2,0,7.623763235,-0.069525124,3.84664418,3.777119055,1.854425272,0.539250632
TIVMOB_spec_0_BA_2H,Brc1cccc(NC(Nc2ccc([N+]([O-])=O)cc2)=O)c1,-23.28459167,-128.9295502,2,0,8.518528457,0.192928819,4.162799819,4.355728638,2.278799461,0.438827557
TIVPOE_spec_1_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2cc(O)ccc2,-23.90223312,-125.7225342,2,0,8.287857428,0.111675581,4.088090923,4.199766505,2.15724638,0.463553913
TIVPUK_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(N(C)C)cc2,-23.69995689,-54.44417191,2,0,7.020540942,0.016898279,3.501821332,3.51871961,1.767849716,0.565658942
TODPAG_spec_0_LB,FC(CC(F)C1)CN1P2OC3=CC=C4C(C=CC=C4)=C3C5=C(O2)C=CC6=C5C=CC=C6,-66.32862091,34.53977966,6,0,7.455542366,-0.246372007,3.850957186,3.60458518,1.686987636,0.592772572
TOFQIQ_spec_0_BA_2H,N(C(=S)NC(=O)c1ccccc1)c1c(cccc1C(C)C)C(C)C,5.254077435,18.07003975,2,0,8.207257264,0.025333812,4.090961726,4.116295538,2.070893117,0.482883444
TOGCOJ_spec_1_BA_2H,S=C(NC(=O)c1ccccc1)Nc1c(cccc1C(C)C)C(C)C,5.4967556,18.27250099,2,0,8.226903894,0.034776168,4.096063863,4.130840031,2.082955727,0.480087016
TOKBUT_spec_0_LB_E,Cl[C@@H]([C@H]1NC(=O)CC1)C(C)(C)C,52.7174263,-33.5293541,8,0,9.326026722,-2.266246943,5.796136833,3.52988989,1.074864431,0.930349886
TOLMOX_spec_0_BA_2H,C(c1ccccc1)NC(=O)Nc1ncccc1,-25.61300087,-91.93270111,2,0,8.46938467,-0.998603921,4.733994295,3.735390375,1.473717582,0.678556063
TOPKUE_spec_0_BB,Fc1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c(C#N)c(F)c(C#N)c1N=P(c5ccccc5)(c6ccccc6)C,-9.335539818,107.9847107,4,0,7.203646446,-0.299488657,3.751567552,3.452078894,1.588249249,0.629624098
TOQKAN_spec_0_BA_2H,n1ccccc1CNC1=C(NCc2ccccn2)C(=O)C1=O,-45.23969269,-68.8294754,2,0,7.617939996,-1.017787957,4.317863976,3.300076019,1.261098288,0.792959605
TOQKOB_spec_1_BA_2H,O=C1C(=C(NCCc2ccc(O)cc2)C1=O)NCCc1ccc(cc1)O,-14.58676243,-9.507552147,2,0,7.60381728,-1.200566924,4.402192102,3.201625178,1.164238582,0.858930477
TORSEB_spec_0_BA_2H,O=C(NC(Nc1ccc([N+]([O-])=O)cc1)=S)OCC(C)C,29.95964432,-58.71256256,2,0,8.632326528,0.477206304,4.077560112,4.554766416,2.54391064,0.393095569
TOTBIP_spec_0_BA_2H,Clc1cc(NC(=O)NC(=O)c2c(cccc2F)F)cc(c1Oc1ncc(cc1Cl)C(F)(F)F)Cl,-69.89916229,-96.20742035,2,0,8.446091713,0.112872883,4.166609415,4.279482298,2.197706446,0.455019824
TRURET10_spec_0_BA_2H,C(=O)(N)NC(=O)NC(=O)N,48.92381287,-125.9163895,2,0,10.58833631,-1.797149636,6.192742973,4.395593337,1.55999053,0.641029532
TUCQUE_spec_0_LB_E,C1[C@@]2(C(C)(C)[C@@H](C[C@H]2O)C1)C(=O)NC[C@@H]1CCCN1,50.8224678,48.81386185,8,0,8.113976588,-2.474359722,5.294168155,2.819808433,0.750950798,1.331645167
TUHQOE_spec_0_BA_2H,O=C(OCC)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1NC(=O)N[C@H](c1ccccc1)C)CC2,25.45103264,41.73813629,2,0,8.606747813,-1.750482086,5.178614949,3.428132863,1.134675492,0.881309244
TUJKOA_spec_0_BA_2H,S=C(N[C@@H]1[C@H]2C([C@@H](C[C@@H]1COC(=O)n1cncc1)C2)(C)C)Nc1ccc(F)cc1,34.3861084,54.47159576,2,0,8.139636937,-0.91008524,4.524861088,3.614775849,1.44386802,0.692584077
TUJYII_spec_0_LB,[n+]1([O-])c2c(c3c4[n+]([O-])cccc4ccc3)cccc2ccc1,-68.42650604,-70.47515869,6,0,7.093603548,-0.079838245,3.586720896,3.506882652,1.714410779,0.58329078
TUQPAZ_spec_0_LB_E,O=C1O[C@H](C)C[C@]12N[C@H](c3ccccc3)[C@@H]([C@H]2c4ccccc4)[N+]([O-])=O,-26.66119576,26.41496468,8,0,8.852112997,-0.912996859,4.882554928,3.969558069,1.613641986,0.619716151
TUSJIA_spec_0_LB_E,ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)[C@H]1CCCC=C1,5.943096161,5.665569305,8,0,9.557105923,-1.736032833,5.646569378,3.910536545,1.354122746,0.73848549
TUTDIW_spec_0_BA_2H,S=C(NC(c1ccc([N+]([O-])=O)cc1)=O)Nc2nccs2,19.08252716,-134.4065704,2,0,8.491561961,1.267806291,3.611877835,4.879684126,3.296251736,0.303374888
ThSq1,c1c(cccc1)NC1=C(C(=S)C1=S)Nc1ccccc1,-59.22917175,-79.07959747,2,0,7.186503265,0.392361162,3.397071051,3.789432213,2.113555513,0.473136378
ThSq2,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=S)C1=S)Nc1ccc(cc1)C(F)(F)F,-68.26231384,-98.82334137,2,0,7.711737688,0.915717999,3.398009844,4.313727844,2.73810977,0.365215453
ThSq3,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=S)C1=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,-73.54920959,-100.8159943,2,0,8.053458437,1.135313989,3.459072224,4.594386213,3.051162755,0.327743906
ThSq4,c1c(cc(cc1C(C)(C)C)C(C)(C)C)NC1=C(C(=S)C1=S)Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C,55.35108566,108.057663,2,0,6.983506228,0.358102011,3.312702109,3.670804119,2.03380842,0.491688396
ThSqO1,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=S)C1=O)Nc1ccc(cc1)C(F)(F)F,-68.83673859,-98.67988586,2,0,7.813943703,0.862220389,3.475861657,4.338082046,2.707092182,0.369400055
ThUr1,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,40.44340897,17.62226868,2,0,8.402798377,-0.442239657,4.422519017,3.98027936,1.791131222,0.558306386
ThUr10,S=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(c2c3ccccc3ccc2N(C)C)c2ccccc2cc1,-35.79788589,76.23158264,2,0,7.043942745,0.038857878,3.502542434,3.541400311,1.790344643,0.558551675
ThUr11,C1[C@H]([C@@H](CCC1)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,0.645380318,48.61608505,2,0,8.41278496,-0.071157808,4.241971384,4.170813576,2.050424709,0.487703838
ThUr12,[C@@H]1([C@@H](CCCC1)NC(=S)NC)N(C)C,51.32076263,-12.33537292,2,0,7.889373701,-2.214762976,5.052068338,2.837305362,0.796733257,1.255125215
ThUr13,[C@@H]1([C@@H](CCCC1)NC(=S)NCC)N(C)C,51.82012177,-6.15179491,2,0,7.851604279,-2.121972105,4.986788192,2.864816087,0.822891498,1.215227041
ThUr14,[C@@H]1([C@@H](CCCC1)NC(=S)NC(C)C)N(C)C,51.73702621,5.025657654,2,0,7.825535759,-2.140639125,4.983087442,2.842448317,0.810693423,1.233511919
ThUr15,[C@@H]1([C@@H](CCCC1)NC(=S)NCc1ccccc1)N(C)C,47.25460434,3.973598003,2,0,7.930136376,-1.625636188,4.777886282,3.152250094,1.03986157,0.961666465
ThUr16,[C@@H]1([C@@H](CCCC1)NC(=S)NC1CCCCC1)N(C)C,50.11149979,38.02922821,2,0,7.781915886,-2.173456072,4.977685979,2.804229907,0.789895687,1.265989949
ThUr17,[C@@H]1([C@@H](CCCC1)NC(=S)Nc1ccccc1)N(C)C,45.68989944,0.083884366,2,0,7.807222487,-1.215016177,4.511119332,3.296103155,1.204168546,0.830448531
ThUr18,[C@@H]1([C@@H](CCCC1)NC(=S)NC(C)(C)C)N(C)C,51.59076691,7.510071278,2,0,7.733642864,-2.111604562,4.922623713,2.811019151,0.80260336,1.245945444
ThUr19,[C@@H]1([C@@H](CCCC1)NC(=S)NC(CC)(CC)CC)N(C)C,53.04970169,41.820961,2,0,7.704526667,-2.080311454,4.89241906,2.812107607,0.808183957,1.237342057
ThUr2,NC(=S)N,52.12235641,-129.2988281,2,0,8.376484954,-1.98395589,5.180220422,3.196264532,0.986068751,1.014128071
ThUr20,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)N[C@H]1[C@@H](CCCC1)n1c(c2ccccc2)cnc1,2.098429918,50.81895447,2,0,8.326007809,-0.347026971,4.33651739,3.989490419,1.835117027,0.544924376
ThUr21,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)(C)C,25.01234627,55.77946091,2,0,8.526283706,-0.374891444,4.450587575,4.075696131,1.866191674,0.535850639
ThUr22,S=C(N[C@H]1[C@@H](O)Cc2c1cccc2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,-65.34427643,-46.70877457,2,0,8.655891599,-0.210779497,4.433335548,4.222556051,2.010898951,0.49729003
ThUr23,N(C[C@@H]1CCCN1)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,10.45913219,-43.52416611,2,0,8.343477527,-0.517696866,4.430587197,3.912890331,1.727842164,0.578756567
ThUr24,C(N(CC)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C,62.56644058,111.3573074,2,0,7.675219991,-1.058768324,4.366994157,3.308225833,1.253076804,0.79803568
ThUr25,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)N[C@H](CN(CC)CC)Cc1ccccc1,24.8318615,54.10813904,2,0,8.316347762,-0.443491381,4.379919572,3.936428191,1.768921398,0.565316244
ThUr26,[C@@H]1([C@H](NC(=S)Nc2ccccc2)c2c3c(ncc2)ccc(c3)OC)[N@]2C[C@H]([C@@H](C1)CC2)C=C,17.52569771,75.99909973,2,0,7.732255083,-0.458239959,4.095247521,3.637007562,1.615021307,0.619186878
ThUr27,c1c(ccc(c1)OC)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,47.43510056,3.225906372,2,0,7.399677364,-1.423509916,4.41159364,2.988083724,1.011952264,0.988188905
ThUr28,c1c(ccc(c1)C)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,47.42811203,3.517015219,2,0,7.626810912,-1.274854043,4.450832477,3.175978434,1.133140718,0.882502927
ThUr29,c1c(ccc(c1)Cl)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,45.8601799,-0.784698784,2,0,7.876965303,-0.969242821,4.423104062,3.453861241,1.348505179,0.741561853
ThUr3,c1c(cccc1)NC(=S)Nc1ccccc1,-38.34989929,-131.8019104,2,0,8.043281373,-0.646951011,4.345116192,3.698165181,1.573769849,0.635416926
ThUr30,c1c(cccc1Cl)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,45.20447159,-0.900917113,2,0,8.002301007,-0.965025054,4.48366303,3.518637976,1.380658306,0.72429217
ThUr31,c1c(c(ccc1)Cl)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,45.51608658,-1.302715182,2,0,7.935877982,-1.004916965,4.470397473,3.465480508,1.343231248,0.744473449
ThUr32,c1c(ccc(c1)Br)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,45.069664,-0.454868585,2,0,7.882679697,-0.910166874,4.396423285,3.486256411,1.382258142,0.723453868
ThUr33,N(C(=S)N[C@H]1[C@@H](CCCC1)N(C)C)CCCC,51.72365952,6.426566124,2,0,7.824284034,-2.223497835,5.023890935,2.8003931,0.78049082,1.28124505
ThUr34,c1(ccc(cc1)C)NC(=S)N[C@@H]([C@@H]1[N@]2C[C@H]([C@@H](C1)CC2)C=C)c1ccnc2c1cc(cc2)OC,18.23304558,76.47716522,2,0,7.666675611,-0.480281192,4.073478402,3.593197209,1.584771651,0.631005735
ThUr35,c1(ccc(cc1)Cl)NC(=S)N[C@@H]([C@@H]1[N@]2C[C@H]([C@@H](C1)CC2)C=C)c1ccnc2c1cc(cc2)OC,17.22981644,75.89167023,2,0,7.801127134,-0.387762436,4.094444785,3.706682349,1.677821385,0.596010999
ThUr37,c1c(ccc(c1)C)NC(=S)N[C@H](CN(CC)CC)Cc1ccccc1,42.91508484,31.02220917,2,0,7.674512494,-1.26856821,4.471540352,3.202972142,1.147147262,0.871727661
ThUr38,c1c(cccc1)NC(=S)N[C@H](CN(CC)CC)Cc1ccccc1,42.51045227,30.25120544,2,0,7.839576841,-1.212077346,4.525827093,3.313749747,1.213141506,0.824306147
ThUr39,c1c(ccc(c1)Cl)NC(=S)N[C@H](CN(CC)CC)Cc1ccccc1,42.40315247,29.98144722,2,0,7.91016321,-0.966657738,4.438410474,3.471752736,1.357813471,0.736478185
ThUr4,c1c(cccc1)NC(=S)Nc1cccc(c1)C(F)(F)F,-60.10867691,-107.7436066,2,0,8.218305092,-0.371081848,4.29469347,3.923611622,1.792296501,0.557943398
ThUr40,N(C(=S)N[C@H](CN(CC)CC)Cc1ccccc1)CCCC,50.19940948,34.73223495,2,0,7.828773915,-1.840279703,4.834526809,2.994247106,0.927238185,1.078471547
ThUr41,c1c(ccc(c1)OC)NC(=S)NC1CCCCC1,34.68823242,-26.76176262,2,0,7.491570259,-1.43836734,4.464968799,3.026601459,1.025798478,0.974850345
ThUr42,c1c(ccc(c1)C)NC(=S)NC1CCCCC1,35.33281708,-26.71360779,2,0,7.706866848,-1.28530322,4.496085034,3.210781814,1.146455169,0.872253907
ThUr43,c1c(cccc1)NC(=S)NC1CCCCC1,36.93761826,-30.71681023,2,0,7.87029851,-1.232404261,4.551351385,3.318947125,1.210125201,0.826360776
ThUr44,c1c(ccc(c1)Cl)NC(=S)NC1CCCCC1,36.93018723,-31.55114365,2,0,7.959143728,-0.964018232,4.46158098,3.497562748,1.370920446,0.729436929
ThUr45,c1c(cccc1Cl)NC(=S)NC1CCCCC1,36.73306656,-31.58154488,2,0,8.069594796,-0.961405938,4.515500367,3.554094429,1.39869186,0.714953757
ThUr46,N(C(=S)N[C@H]1[C@@H](CCCC1)N(C)C)CC(F)(F)F,51.35468292,-11.57012177,2,0,8.263231112,-1.840143646,5.051687379,3.211543733,1.02084832,0.979577456
ThUr47,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)Nc1cccc(c1)C(F)(F)F,-70.06260681,-102.5517044,2,0,8.764029699,0.161690133,4.301169783,4.462859916,2.315314163,0.43190683
ThUr5,c1c(cccc1)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,-67.05075073,-104.1775665,2,0,8.418091183,-0.053932993,4.236012088,4.182079095,2.064416389,0.484398402
ThUr6,c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)N[C@@H]([C@@H]1[N@]2C[C@H]([C@@H](C1)CC2)C=C)c1ccnc2c1cc(cc2)OC,20.7518158,80.54351807,2,0,7.936150096,-0.240684824,4.08841746,3.847732636,1.810608454,0.552300525
ThUr7,c1c(cccc1C(F)(F)F)NC(=S)Nc1cccc(c1)C(F)(F)F,-66.67726898,-104.0761108,2,0,8.563073517,-0.115049795,4.339061656,4.224011861,2.0560063,0.486379833
ThUr8,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,-72.05442047,-102.3982239,2,0,9.05347735,0.41780382,4.317836765,4.735640585,2.596936032,0.385069169
ThUr9,CCN(CC)C(=O)[C@@H](NC(=S)N[C@H]1[C@@H](CCCC1)n1c(ccc1C)C)C(C)(C)C,54.37711716,89.83555603,2,0,7.398153526,-1.834646943,4.616400235,2.781753291,0.838115304,1.193153251
UBIJIA_spec_0_LB_E,S1C(SCCC1)[C@]12OC(=O)[C@@]2(NC(=O)C1(C)C)CO,4.7967453,-22.60198784,8,0,8.563263997,-1.95886698,5.261065488,3.302198509,1.036340929,0.964933423
UBIKIZ_spec_0_BA_2H,s1c(ncc1)NC(=S)NCCC1=CCCCC1,37.28792572,-36.47640991,2,0,8.066900868,-0.735632961,4.401266914,3.665633954,1.526477778,0.655102887
UBILAS_spec_0_BA_2H,s1c(ncc1)NC(=S)NCCc1c2ccccc2[nH]c1,-23.16382217,-81.64660645,2,0,7.6456412,-0.761374944,4.203508072,3.442133128,1.409332428,0.709555801
UBUXIA_spec_0_LB_E,N1C(=O)[C@](O)([C@H]([C@H]1CC)c1ccccc1)COCc1ccccc1,13.65818691,23.77022743,8,0,8.822860743,-1.357739965,5.090300354,3.732560389,1.368485756,0.730734679
UCEKUJ_spec_0_BA_2H,S=C(NC(OC)=O)NC1=NC(OC)=CC(OC)=N1,18.24252129,-114.1653671,2,0,8.344239446,-0.292196002,4.318217724,4.026021722,1.87679871,0.532822191
UCUNIP_spec_0_BB,Cc1cc(C)cc(C)c1N=P(c2ccccc2)(Cc3ccc(C(C)(C)C)cc3)c4ccccc4,7.467342854,95.42565155,4,0,6.537783512,-0.824777504,3.681280508,2.856503004,1.10825695,0.902317825
UHAHIX_spec_0_BB,O=C(Nc1c2ncccc2ccc1)CN=P(c3ccccc3)(c4ccccc4)c5ccccc5,-59.18751907,44.84623337,4,0,7.262314222,-0.497533219,3.879923721,3.382390501,1.474328663,0.678274814
UHAHOD_spec_0_BB,O=C(Nc1c2ncccc2ccc1)CN=P(C3CCCCC3)(C4CCCCC4)C5CCCCC5,56.83979416,103.7402039,4,0,7.27589271,-0.33124436,3.803568535,3.472324175,1.584963576,0.630929325
UHEPAY_spec_0_BA_PA,P1(=O)(Oc2c(-c3c(O1)ccc1ccccc31)c1c(cc2)cccc1)O,-82.9665451,8.209670067,3,0,8.005729643,0.187023945,3.909352849,4.096376794,2.146173995,0.465945446
UHUFEK_spec_0_LB_E,O1C(=O)[C@H]2[C@H](C(N[C@H]2c2c1cccc2)(C(=O)OCC)C(=O)OCC)c1ccccc1,-24.85505295,37.84949875,8,0,8.490800041,-1.256785674,4.873792858,3.617007184,1.342151928,0.745072133
UJIHAX_spec_0_BA_2H,O=C(Nc1n[nH]c(C)c1)Nc2cccc([N+]([O-])=O)c2,-8.066376686,-135.5114136,2,0,8.33925976,-0.107212912,4.223236336,4.116023424,2.005766133,0.498562611
UJIKOP_spec_0_LB,c1(C(=O)Nc2cccc[n+]2[O-])c(cccc1)N1CCOCC1,-17.24951172,-31.70494843,6,0,7.835386285,-0.16941817,4.002402228,3.832984057,1.835368605,0.544849682
UJOLAH_spec_0_BA_2H,N(C(=O)NC(=O)C(C)(C)C)c1cccc(c1Cl)Cl,31.62308311,-64.54361725,2,0,8.369029031,-0.936725199,4.652877115,3.716151916,1.48400492,0.673852213
UKANUR_spec_0_BA_2H,O=C(NCCCCCC)Nc1c(C)c2c(C[C@H](C)/C2=C3[C@@H](C)Cc4c/3c(C)c(NC(NCCCCCC)=O)cc4C)c(C)c1,60.91281509,112.593071,2,0,6.893354863,-0.675441346,3.784398105,3.108956759,1.277034268,0.783064343
UKIJOQ_spec_0_LB,c1(ccccc1)Cc1c(c2c(cccc2c([n+]1[O-])C)F)C,-45.22597504,-19.02051353,6,0,7.633722607,-0.083892743,3.858807675,3.774914932,1.846423033,0.541587698
UKIQIQ_spec_0_LB_E,N1[C@@H]([C@@](CC1)(O)c1ccccc1)C(=O)OCC,6.093100548,-25.1382885,8,0,8.570311749,-1.494885415,5.032598582,3.537713167,1.243434604,0.804224039
ULANIE_spec_0_BA_1H,c1(c(O)c(S(=O)(=O)c2ccccc2)cc2c1cccc2)c1c(c(cc2c1cccc2)S(=O)(=O)c1ccccc1)O,-53.89422989,81.61560822,1,0,8.249870315,0.426266565,3.911801875,4.33806844,2.405392501,0.415732567
ULICOI_spec_0_BA_2H,S=C(Nc1ccc(C(=O)N)cc1)NC(=O)c1cc(F)c(F)c(F)c1F,-62.9034462,-110.8032379,2,0,8.338824378,0.973025205,3.682899586,4.655924792,2.943012042,0.33978794
UMALAV_spec_1_LB_E,O[C@]12c3c(N([C@H]1N[C@@H](C2)C(=O)OC)C(=O)OC(C)(C)C)cccc3,7.871146202,-1.350132942,8,0,7.786378555,-1.571975309,4.679176932,3.107201623,1.031666687,0.969305312
UMEXIV_spec_0_LB_E,[C@H]1([C@H]([C@@H]([C@@](C(=O)OC)(C)N1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F,-20.61429977,22.83433723,8,0,9.564670692,-0.141145527,4.852908109,4.711762582,2.287361118,0.437185013
UMEXOB_spec_0_LB_E,O=C1N(C(=O)[C@H]2[C@](N[C@H]([C@@H]12)C(F)(F)F)(C(=O)OC)C)C,17.3262291,-77.40343475,8,0,9.709816294,-1.566288126,5.63805221,4.071764084,1.47030057,0.680133043
UNIQEP_spec_0_BA_2H,S(C(C)(C)C)c1ccccc1NC(=S)NCCCSC,40.23355484,-15.38484859,2,0,7.88431238,-0.893867246,4.389089813,3.495222567,1.391698657,0.718546357
UNIQIT_spec_0_BA_2H,S=C(Nc1ccccc1)NCCSCc1ncccc1,-19.1698513,-44.20399094,2,0,7.891904361,-0.776232368,4.334068364,3.557835996,1.460313488,0.684784472
UNUBAH_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NCCC(=O)OC,5.378187656,-93.61322784,2,0,8.453983019,-0.089062909,4.271522964,4.182460055,2.047627071,0.488370179
UNUFUH_spec_0_LB_E,[C@H](OC(=O)c1ccccc1Cl)([C@@H]1CCC(=O)N1)C,4.117022038,-64.77046967,8,0,9.223575805,-0.703659567,4.963617686,4.259958119,1.82802588,0.547038207
UPOPOG_spec_0_LB_E,S=C1N[C@@H](CC1(C(=O)OC)C(=O)OC)/C=C/c1ccccc1,-39.12539291,-45.51719284,8,0,8.300565151,-0.341775171,4.321170161,3.97939499,1.832325955,0.545754426
URETUH_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccccc1,2.51120019,21.00376129,2,0,7.848094008,-0.22699749,4.037545749,3.810548259,1.798156471,0.556125129
URUJUP_spec_0_LB_C,O=C(O)[C@@H](N1[C]N(C(=C1c1ccccc1)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1,7.745509148,92.86010742,7,0,7.812474287,-1.039230539,4.425852413,3.386621874,1.295706075,0.771779973
URUTEJ_spec_0_LB_E,CS(=O)(=O)[C@@]1([C@H](c2ccccc2)N[C@@H](C1)C(=O)OCC)Br,5.189435959,-24.73949242,8,0,9.146159375,-0.96475294,5.055456158,4.090703217,1.655028972,0.60421903
USAZOF_spec_0_LB_E,S([C@@H]1[C@@]2([C@@H](NC1=O)c1ccc(cc1)C(C)(C)C)c1ccccc1N(C2=O)C)c1ccc(cc1)C,2.374981165,97.08655548,8,0,7.886135544,-0.822328478,4.354232011,3.531903533,1.432438894,0.698110059
USEZUQ_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@@H](C(=O)OCC)C,26.39542198,-57.5708046,2,0,8.477275976,-0.111866061,4.294571019,4.182704957,2.036876406,0.490947805
USOJIW_spec_0_LB_E,c1cc(ccc1Br)[C@@H]1[C@H]([C@@H]([C@H](c2ccccn2)N1)C#N)C#N,-44.06486893,-25.99703217,8,0,8.954210166,-0.445069642,4.699639904,4.254570262,1.925825008,0.519257978
USOJOC_spec_0_LB_E,Brc1ccc([C@H]2N[C@@H](c3ncccc3)[C@H]([C@@H]2c4ccccc4)[N+]([O-])=O)cc1,-37.16235352,16.87905502,8,0,8.791349943,-0.917758854,4.854554399,3.936795545,1.596270006,0.626460433
USUKIF_spec_0_LB_E,s1c(ncc1)[C@@H]1N[C@](COC(C)(C)C)(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC,25.99928856,16.66728973,8,0,8.510718785,-1.334202104,4.922460445,3.588258341,1.307841684,0.764618541
USUKUR_spec_0_LB_E,s1c(ncc1)[C@@H]1N[C@@](C(=O)OC(C)(C)C)(CC(C)C)C[C@@H]1C(=O)C,27.20841789,15.50964069,8,0,8.439914725,-1.143967214,4.79194097,3.647973756,1.388551383,0.720175006
UTASUF_spec_0_LB_E,N1[C@H]([C@H]2C(=O)OC(=O)[C@H]2[C@@]1(C)C(=O)OC)c1ccc(cc1)C#N,-29.54736137,-28.76355362,8,0,9.458301333,-0.224875001,4.841588167,4.616713166,2.201141415,0.454309747
UTASUG_spec_0_LB_E,N1C(=O)CC[C@@]21C(=O)C=Cc1c2cccc1,5.131218433,-76.04460144,8,0,8.865528217,0.480172347,4.192677935,4.672850282,2.604007522,0.384023468
UTATER_spec_0_LB_E,N1C(=O)CC[C@@]21c1ccccc1C=C[C@H]2O,6.60678339,-68.93863678,8,0,8.363233003,-0.539874156,4.45155358,3.911679423,1.71863998,0.581855427
UTAXOF_spec_0_BA_2H,c1c(C[C@H](C[C@@H](C)C(=O)OCC)NC(=S)NCC)ccc(c2ccccc2)c1,16.26376152,50.88124847,2,0,7.799766564,-0.962712085,4.381239324,3.418527239,1.333678398,0.749805951
UXIBUA_spec_0_BA_2H,S=C(Nc1ccc(cc1)Cl)N[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C3)C2,67.2813797,22.55807495,2,0,7.891632247,-0.931745513,4.41168888,3.479943367,1.372490917,0.728602271
UYEHAI_spec_0_BA_1H,FC(F)(F)C(O)(C(F)(F)F)[C@@H]1OC(O[C@H]1C(O)(C(F)(F)F)C(F)(F)F)(C)C,-76.34436035,-58.55715179,1,0,10.48144994,-2.074297734,6.277873835,4.2035761,1.407327743,0.710566536
UYOZUE_spec_0_BA_2H,n1nc(NC(=O)Nc2cccc(c2)Cl)sc1,24.77956963,-132.2044678,2,0,8.581713325,-0.835662063,4.708687694,3.873025631,1.592835256,0.627811317
Ur2,c1c(cccc1)NC(=O)Nc1ccccc1,-40.98056412,-131.614975,2,0,7.863931043,-1.488681216,4.67630613,3.187624913,1.086429364,0.920446403
Ur3,c1c(cccc1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,-66.98282623,-103.2208862,2,0,8.379559842,-0.408579156,4.394069499,3.985490343,1.807451302,0.553265252
Ur4,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,-71.7948761,-101.6840973,2,0,9.095001945,-0.174370645,4.634686295,4.46031565,2.146252673,0.465928366
Ur6,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=O)Nc1cccc(c1)C(F)(F)F,-69.78864288,-101.9415436,2,0,8.774859836,-0.308250728,4.541555282,4.233304554,1.972987923,0.506845474
VADDIP_spec_0_LB_E,Clc1ccc([C@@H]2N[C@@H]([C@H]([C@@H]2C(=O)C)c2ccccc2)C(=O)OC)cc1,-24.18024445,20.00463867,8,0,8.545113994,-1.431891027,4.98850251,3.556611483,1.267863975,0.788728144
VALRUY_spec_0_LB_E,OC(c1cc(OC)c2ccccc2c1OC)(c1cc(OC)c2c(c1OC)cccc2)[C@H]1N[C@@H]2[C@H](C1)CCCC2,32.77988052,108.0693436,8,0,6.843095409,-0.819171955,3.831133682,3.011961727,1.183972447,0.844614249
VAMKAY_spec_0_LB_E,[C@H]1([C@@]2([C@@H](C(=O)c3ccccc3)[C@]3(N1)C(=O)Nc1c3cc(cc1)OC)C(=O)Nc1ccccc21)c1ccc(cc1)F,-27.4520359,93.33440399,8,0,7.564279117,-0.447872416,4.006075766,3.55820335,1.580201152,0.632830826
VAMNUV_spec_0_LB_E,Brc1ccccc1[C@H]2[C@@H](NC(C(OCC)=O)([C@@H]2[N+]([O-])=O)C(OCC)=O)C(F)(F)F,-29.57138062,-7.061554909,8,0,9.112689354,-0.73212269,4.922406022,4.190283332,1.78352561,0.560687211
VANQIN_spec_0_BA_2H,O=C(NC1CCCCC1)Nc1nc(=O)n(c(=O)[nH]1)Cc1ccccc1,24.94199181,-20.18562317,2,0,8.799377306,-1.02271322,4.911045263,3.888332043,1.539298181,0.649646711
VANWOX_spec_0_LB_E,O(C(=O)[C@@H]1N[C@@H]([C@@H](C1)C(=O)OC(C)(C)C)c1ccc(cc1)Br)C,7.971261024,2.801122189,8,0,8.428812474,-1.25243185,4.840622162,3.588190312,1.329902364,0.751934899
VAPGOK_spec_0_BB,CCP(c1c(oc2c3cccc2P(CC)(CC)=NCc4ccccc4)c3ccc1)(CC)=NCc5ccccc5,32.69965363,94.93818665,4,0,7.421011101,-0.098641321,3.759826211,3.66118489,1.782565742,0.560989127
VAPRIO_spec_1_LB_C,N1([C]N(C(=C1C)C)Cc1ccccc1)Cc1ccccc1,-16.73223305,-1.509851217,7,0,7.902217481,-1.757257725,4.829737603,3.072479878,0.977292493,1.023235119
VAQMIL_spec_0_BA_2H,Oc1c(C#Cc2ccccc2NC(NCCCCCC)=O)cc([N+]([O-])=O)cc1,-0.799759865,21.00382042,2,0,8.060288498,0.483519349,3.788384574,4.271903923,2.408567923,0.415184471
VEDSIJ_spec_0_LB_E,O=C(OCC)[C@@H]1[C@]23[C@H]4CC[C@](C4(C)C)([C@@H]3OC(=O)[C@H](N2)[C@H]1C)C,40.79968262,66.05472565,8,0,8.839459697,-2.064039037,5.451749367,3.38771033,1.05255951,0.950065047
VEFTOP_spec_1_BB,C1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=Nc5nnnn5C(N=P(c6ccccc6)(c7ccccc7)c8ccccc8)=N1,-11.07811356,106.3942261,4,0,7.270015048,-0.400470159,3.835242604,3.434772444,1.538059383,0.650169955
VEGMEA_spec_0_BA_2H,O=C(NC(=S)Nc1cc(Cl)ccc1)c1ccccc1,-45.22797775,-122.8297119,2,0,8.189733123,0.330346384,3.929693369,4.260039753,2.309078215,0.433073247
VEHQUU_spec_0_LB_E,[Si]([C@@H]1[C@H](NC(=O)[C@H]1[C@H](O)C)CO)(C)(c1ccccc1)C,32.08633423,2.971570015,8,0,9.122757572,-1.123340974,5.123049273,3.999708299,1.561342242,0.640474569
VEJXAM_spec_0_LB,O=C(N1[C@H](C(=O)Nc2[n+]([O-])cccc2)CCC1)[C@@H](NC(=O)OC(C)(C)C)C,13.54597092,18.59234428,6,0,8.042138495,-0.671958287,4.357048391,3.685090104,1.558381713,0.641691308
VEPVAO_spec_0_BB,O=S(Cc1ccccc1)(/C=C(C(F)(C(F)(C(F)F)F)F)\N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=O,-40.95855713,70.03651428,4,0,7.982844856,-0.181608877,4.082226867,3.90061799,1.863544237,0.536611893
VEYWUT_spec_0_BA_2H,CCc1ccc(cc1)NC(=S)NCCCCCC,50.64569855,-46.07107925,2,0,7.700717071,-1.333712299,4.517214685,3.183502386,1.12178501,0.891436408
VEYXOO_spec_0_BA_2H,CCCCCCNC(=S)Nc1ccc(cc1)OCC,50.13208008,-46.21901703,2,0,7.429718749,-1.470694482,4.450206615,2.979512134,0.997424763,1.002581886
VEZGIS_spec_0_BA_2H,c1(NC(=S)NCCCCCC)ccc(F)cc1,42.71926498,-45.52699661,2,0,8.001212551,-1.183614222,4.592413386,3.408799164,1.265120402,0.7904386
VEZHEP_spec_0_BA_2H,Cc1ccc(cc1)NC(=S)NCCCCCC,48.59644318,-45.11089325,2,0,7.739438892,-1.276132979,4.507785936,3.231652957,1.158393608,0.863264432
VIJDID_spec_2_BA_2H,c1(ccc2c(c(ccn2)[C@@H]([C@H]2[N@@]3C[C@@H]([C@@H](CC3)C2)C=C)NC(=O)N[C@H](C(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc23)c1)OC,63.411129,121.2193146,2,0,7.755194292,-0.446185309,4.100689801,3.654504491,1.628433718,0.614087014
VIKGEC_spec_0_BA_2H,S=C(NC(CCC)=O)Nc1ccc([N+]([O-])=O)cc1,9.650694847,-96.57802582,2,0,8.614530273,0.567412092,4.02355909,4.590971182,2.619200554,0.381795887
VIMHUW_spec_0_LB_E,[C@@]1(N[C@@H]([C@@H]2C(=O)N(C(=O)[C@H]12)c1ccccc1)c1c(nn(c1)c1ccccc1)C)(C(=O)OC)C,-25.98831558,64.77140045,8,0,7.89111523,-1.069952209,4.480533719,3.410581511,1.298067035,0.770376239
VIMQEN_spec_0_BA_2H,N1(C(=O)[C@H](C(=O)N(c2c1cccc2)c1ccccc1)NC(=O)Nc1ccc(cc1)Br)C[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,30.37364769,101.587616,2,0,7.947606095,-0.794872176,4.371239135,3.576366959,1.46301772,0.68351872
VINZOJ_spec_0_BA_2H,n1c2c(c(NC(=O)Nc3c4c(nccc4)ccc3)ccc2)ccc1,-64.65345001,-32.7784729,2,0,7.800093101,-0.048381867,3.924237484,3.875855617,1.914035124,0.522456452
VITGUD_spec_0_LB_E,Brc1c([C@@H]2N[C@@]3([C@H]4[C@@H]2C(=O)N(c2ccccc2)C4=O)c2c(N(C3=O)C)cccc2)cccc1,-39.83671951,43.13101196,8,0,8.193597141,-0.740041207,4.466819174,3.726777967,1.554671621,0.64322265
VIXNAS_spec_0_BA_2H,O=C1N=C(NC(=O)C1(CC=C)CC=C)NC(=O)Nc1ccc2ccccc2c1,-40.95903015,1.260406733,2,0,8.094574861,-0.085607061,4.090090961,4.0044839,1.960334312,0.510117072
VOCYIW_spec_2_BA_2H,c1(c2cc3ccccc3cc2ccc1NC(=O)NCCCC)NC(=O)NCCCC,17.72377777,53.35196304,2,0,6.85302757,0.173908051,3.339559759,3.51346781,1.848216074,0.541062278
VOFCOK_spec_1_BA_2H,c1(ccc(cc1)NC(=O)NCCCCCC)O,44.66318893,-44.34349823,2,0,7.520142228,-1.827789671,4.673965949,2.846176278,0.866578779,1.153963176
VOFCUQ_spec_0_BA_2H,c1cc(ccc1O)NC(=S)NC,26.35134506,-125.0981903,2,0,7.784446546,-1.140048773,4.462247659,3.322198887,1.236709197,0.808597528
VOJSUK_spec_0_LB_E,[C@H]1([C@H](Cc2ccccc2)NC(=O)C1)N[C@@H](C)C(=O)OC(C)(C)C,37.0692749,28.62525177,8,0,8.837990281,-1.638289488,5.238139885,3.599850397,1.23697755,0.80842211
VOKBEF_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(C(O)=O)cc2,-29.74065018,-121.3712921,2,0,8.570039635,0.274236479,4.147901578,4.422138057,2.357252773,0.424222642
VOQVIH_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1ncccc1,18.39805031,-135.4471588,2,0,8.125459798,-0.083158035,4.104308917,4.021150882,1.969838862,0.507655737
VORBAF_spec_0_BA_2H,O=S(NC(NC1=NC(C(C)C)=NC(OC)=N1)=O)(c2ccccc2Cl)=O,-13.31286144,-59.75958252,2,0,9.57242594,-0.36060546,4.9665157,4.60591024,2.135743691,0.468220978
VORDIP_spec_0_LB_E,O(C(=O)[C@@H]1[C@@H](N[C@@H]([C@H]1[C@@H](O)C)C(=O)OC)c1ccccc1)C,8.720824242,-0.696843863,8,0,8.649741823,-1.764904128,5.207322975,3.442418848,1.137844491,0.878854719
VORXEI_spec_0_BA_2H,C(=S)(N[C@@H](C)C1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1,30.45356178,87.62001801,2,0,7.719411303,-0.907826693,4.313618998,3.405792305,1.344511561,0.743764523
VORYAF_spec_0_BA_2H,S=C(N[C@@H]1CCCC[C@H]1NC(=S)N[C@H](c1ccccc1)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1,40.93813705,111.4826279,2,0,7.727574722,-0.854954945,4.291264834,3.436309889,1.375844431,0.72682636
VOWNAZ_spec_0_LB,C1Cc2ccc[n+](c2C1)[O-],30.21283531,-122.2480621,6,0,7.889482546,-0.943174301,4.416328424,3.473154123,1.36570454,0.732222798
VUDSIY_spec_1_LB_C,N1([C]N(C(=C1Cc1ccccc1)c1ccc(cc1)C)c1ccc(cc1)OC)c1ccc(cc1)OC,-19.28456688,91.90033722,7,0,7.417283139,-1.090143067,4.253713103,3.163570036,1.176404606,0.850047675
VUHDOT_spec_0_BA_2H,c1(ccccc1c1ccccc1)NC(=S)NC(=O)c1c(Cl)cc(cc1)Cl,-58.20868301,-26.7601223,2,0,7.984450329,0.294726663,3.844861833,4.139588496,2.228453668,0.448741661
VUKHUF_spec_0_BA_2H,c1(c2c(ccc1)nccc2)NC(=O)Nc1ccccc1,-61.00483322,-75.06427002,2,0,7.793208617,-0.160193506,3.976701061,3.816507555,1.831383563,0.54603526
VUWFOK_spec_0_BA_2H,N1C(=C([C@H](CC1=O)c1c(OC(=O)C)cccc1)C(=O)OCC)NC(=O)NC1CCCCC1,11.98579884,48.77742386,2,0,7.822569716,-0.653318479,4.237944097,3.584625619,1.516011128,0.659625765
WADCOU_spec_0_LB,C1(OP(N(C2=NC=CC=C2)CC3=CC=CC=C3)O4)=CC=C5C(C=CC=C5)=C1C6=C4C=CC7=C6C=CC=C7,-52.9245491,80.04534912,6,0,7.420358028,-0.256630704,3.838494366,3.581863662,1.671195275,0.598374119
WAFGAM_spec_0_LB_E,c1cc(C)ccc1S(=O)(=O)/N=C(\O)/[C@H]1NCCC1,30.10175323,-61.40912247,8,0,8.849092532,-1.269275706,5.059184119,3.789908413,1.419537759,0.704454667
WAJSAC_spec_1_LB,CC(N(P1OC2=CC=C3C(C=CC=C3)=C2C4=C(C=CC5=C4C=CC=C5)O1)C(C)C6=CC=CC=C6)C7=CC=CC=C7,-13.32560635,102.3166046,6,0,7.403895131,-0.280903272,3.842399201,3.56149593,1.650564217,0.605853435
WANPEH_spec_2_BA_2H,c1(CNC(=O)NCc2ccncc2)ccncc1,-21.85622406,-83.88684082,2,0,9.266705872,-0.9725354,5.119620636,4.147085236,1.679647495,0.595363017
WARWOB_spec_0_BA_2H,O=C(NCC(=O)N)NCC(=O)N,39.051651,-109.0120926,2,0,9.355415033,-2.051385736,5.703400385,3.652014648,1.169233272,0.855261327
WARXES_spec_0_BA_2H,O=C(NCCC(=O)N)NCC(=O)O,37.92864609,-108.7268753,2,0,9.212718457,-2.213538463,5.71312846,3.499589997,1.071840957,0.932974238
WARXIW_spec_0_BA_2H,O=C(NCCC(=O)O)NCC(=O)N,37.96445084,-108.8993378,2,0,9.289155277,-2.165836881,5.727496079,3.561659198,1.107413787,0.903004832
WARXOC_spec_0_BA_2H,O=C(NCCC(=O)O)NCC(=O)O,37.6456604,-110.2002411,2,0,9.595201881,-2.288696347,5.941949114,3.653252767,1.123053692,0.890429378
WARYET_spec_0_BA_2H,O=C(NCC(=O)N)N[C@@H](C(=O)O)Cc1ccccc1,20.39115906,-72.50019073,2,0,9.092498496,-1.552845695,5.322672096,3.7698264,1.335005316,0.749060687
WASJUX_spec_1_BA_1H,Oc1ccc2ccccc2c1c1c2ccccc2cc(c1O)CNc1c2c(ccc1)cccc2,-55.42940903,80.07645416,1,0,6.919695497,-0.403300145,3.661497821,3.258197676,1.449659759,0.689817037
WEBSON_spec_0_LB_C,N1(c2c(cc(cc2C)C)C)C([C@H](N(c2c(cc(cc2C)C)C)[C]1)c1ccccc1)(C)C,27.78323746,89.52960968,7,0,7.3221793,-1.405468758,4.363824029,2.958355271,1.002774843,0.997232836
WECCAK_spec_0_BA_2H,O=C1C(=O)C(=C1NC)NC,44.78655624,-124.2023849,2,0,7.606048614,-1.545444195,4.575746405,3.03030221,1.003413506,0.996598107
WEGQUW_spec_1_BA_2H,c1n(c2c(c(ccc2)NC(=O)Nc2cccc3n(cnc23)C)n1)C,-59.7355423,-38.4567337,2,0,7.067643874,-1.258935375,4.163289624,2.904354249,1.013053903,0.987114306
WEJDEV_spec_0_BA_2H,S=C(Nc1cc(Br)ccc1)NC(=O)[C@@H](C)c1ccc(cc1)CC(C)C,3.955175161,17.62054062,2,0,8.167936792,-0.195840439,4.181888615,3.986048177,1.899689534,0.526401805
WERSAO_spec_0_BB,c1(N=P(c2ccccc2)(CP(c3ccccc3)(c4ccccc4)=Nc5ccccc5)c6ccccc6)ccccc1,-7.391669273,108.1936188,4,0,6.884756061,-0.555139751,3.719947906,3.164808155,1.346256844,0.742800309
WESVEW_spec_1_BA_2H,[C@@H]1([C@@H](CCCC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(Cc1ccccc1)C,26.56162262,56.70026779,2,0,8.332729025,-0.573806771,4.453267898,3.879461127,1.689794886,0.591787801
WESWEX_spec_0_BA_2H,[C@H]1(CCCC[C@H]1NC(=O)Nc1c(cc(C)cc1C)C)N(C)C,47.6036377,35.98768997,2,0,7.813426686,-2.003548097,4.908487392,2.904939295,0.85960008,1.163331674
WESWOH_spec_0_BA_2H,[C@@H]1([C@H](NC(=O)N[C@H](C)c2ccccc2)CCCC1)N(C)C,46.1924324,32.462677,2,0,8.21495809,-1.892226264,5.053592177,3.161365913,0.988824789,1.011301508
WEVLUF_spec_0_BA_2H,S=C(NC(=O)CCCCC)Nc1nc(ccc1)C,41.89707184,-43.73372269,2,0,8.204046319,-0.295896753,4.249971536,3.954074783,1.839389659,0.543658596
WEVZED_spec_0_BA_2H,O=C(N[C@H]1[C@H](N(C)C)CCCC1)N[C@H](c1ccccc1)C,46.23991394,32.46778488,2,0,8.225570535,-1.74316222,4.984366378,3.241204158,1.053835492,0.948914709
WEWWUR_spec_0_BA_2H,S=C(Nc1ccc(Cl)cc1)NC(c2ccc([N+]([O-])=O)cc2)=O,-28.90974808,-127.2554245,2,0,8.30132707,1.26720764,3.517059715,4.784267355,3.25402694,0.307311531
WEYGEP_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)CCl)Nc1nc(cc(n1)C)C,-28.55979156,-68.67149353,2,0,8.185107185,0.141390429,4.021858378,4.163248807,2.154804944,0.464079128
WIBCIV_spec_0_BA_2H,C(=O)(NC(=S)Nc1cc(c(cc1)Cl)Cl)C(C)(C)C,32.37003708,-64.87924957,2,0,8.177079822,0.029660425,4.073709699,4.103370124,2.066623252,0.483881133
WIBCOB_spec_0_BA_2H,N(c1c(cccc1Cl)Cl)C(=S)NC(=O)C(C)(C)C,31.99813843,-65.66509247,2,0,8.462527398,-0.805266931,4.633897164,3.828630234,1.581650277,0.632251019
WIBCUH_spec_0_BA_2H,C(=O)(NC(=S)Nc1cc(cc(c1)Cl)Cl)C(C)(C)C,32.909729,-65.14967346,2,0,8.393383233,0.021551428,4.185915902,4.20746733,2.114564859,0.472910536
WICWEN_spec_0_LB_E,S=C1N[C@@]2(c3c(N(C2=O)C)cccc3)[C@H]([C@@]21C(=O)c1c(cccc1)OC2)c1ccccc1,-33.90874481,59.99058151,8,0,8.200508837,-0.227895467,4.214202152,3.986306685,1.885367671,0.530400524
WIDQOP_spec_0_BA_2H,c1(c(O)cc(cc1)C)NC(=S)NC,11.96444607,-117.840065,2,0,7.737125923,-1.061788789,4.399457356,3.337668567,1.266068808,0.789846487
WIGXAM_spec_0_BA_1H,Fc1cc(cc(F)c1F)c1cc2c(c(c3c4c(cccc4)cc(c3O)c3cc(F)c(F)c(c3)F)c1O)cccc2,-60.18098068,83.12024689,1,0,8.140807027,0.302373066,3.919216981,4.221590047,2.273645808,0.439822243
WIKSAK_spec_0_LB_E,O([C@@H]1[C@@H]([C@@H]2N[C@H](C1)CC2)C(=O)OC)C(=O)c1ccccc1,2.320531607,-17.05107498,8,0,8.570284538,-0.653563381,4.61192396,3.958360578,1.698707373,0.58868291
WILSAM_spec_1_LB_E,N1CCC[C@H]1CNc1ccc(Cl)cc1,36.54756165,-65.08233643,8,0,7.396112671,-1.713964389,4.55503853,2.841074141,0.8860191,1.128643841
WIRSEV_spec_0_BA_2H,S=C(NC(c1ccccc1)=O)Nc2ccc([N+]([O-])=O)cc2,-30.56648827,-124.8471909,2,0,8.585332441,0.747252228,3.919040107,4.666292335,2.778012416,0.359969593
WIZMEY_spec_0_BB,COc1c(C(OCC)=O)ccc(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)n1,-61.34357071,46.87674713,4,0,6.86295973,-0.48762827,3.675294,3.18766573,1.382367343,0.723396718
WIZMIC_spec_0_BB,O=C(OCC)c1c(SC)nc(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cc1,-61.62743759,46.36241531,4,0,6.901627128,-0.478730143,3.690178635,3.211448493,1.397412218,0.715608456
WOGXUM_spec_0_BA_2H,Clc1c(NC(=O)NC(=O)c2c(F)cccc2F)cc(cc1Cl)Cl,-58.32949829,-136.0937653,2,0,8.53822951,0.048218599,4.245005455,4.293224054,2.170995182,0.460618249
WOHRER_spec_0_LB_E,O=C1N[C@@](C(=O)OC)(CC1)[C@H](c1ccccc1)C=C,0.531056106,-24.57572937,8,0,8.992360548,-1.370039517,5.181200032,3.811160515,1.401696941,0.713420976
WOHRIV_spec_0_LB_E,O=C1N[C@@](C(=O)O)(CC1)[C@H](C)C=C,25.85047722,-84.86995697,8,0,9.365374405,-1.912471545,5.638922975,3.72645143,1.231302531,0.812148091
WOHROB_spec_0_LB_E,O=C1N[C@](CC1)(C(=O)O)CC=C,27.75200462,-100.4220047,8,0,9.393075609,-2.056419845,5.724747727,3.668327882,1.17530327,0.850844225
WOLQEU_spec_1_BA_2H,c12c(c(ccc2)NC(=S)Nc2c3c(ccc2)cc[nH]3)[nH]cc1,-65.18955231,-36.30119705,2,0,7.47429102,-0.515275051,3.994783036,3.479507984,1.515348356,0.659914267
WOLWIG_spec_0_LB,Oc1c(C(=O)Nc2[n+](cccc2)[O-])ccc(c1)C,-35.92533875,-116.7994385,6,0,7.68123371,-0.325393909,4.003313809,3.6779199,1.689487189,0.59189558
WOMDEH_spec_0_BA_2H,S=C(Nc1ccccc1)Nc1sccn1,21.83231354,-132.534256,2,0,8.006736465,-0.289175537,4.147956001,3.858780464,1.794882427,0.557139557
WOMFIN_spec_0_BA_2H,S(=O)(=O)(NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,-39.91763306,-75.16153717,2,0,9.186377823,-0.807879225,4.997128524,4.189249299,1.755989425,0.569479511
WOMGAG_spec_0_BA_2H,S(=O)(=O)(NCc1ccc(C(=O)OC)cc1)NCc1ccc(cc1)C(=O)OC,-23.18167305,-16.09451485,2,0,9.446028992,-0.191078444,4.818553718,4.627475274,2.221986997,0.450047638
WOMGUC_spec_0_BA_2H,O=C(Nc1ncccc1)Nc1ccc(F)cc1,-0.428510457,-138.6943817,2,0,7.91212243,-0.716122387,4.314122409,3.598000021,1.500375155,0.666499973
WOMHOX_spec_0_BA_2H,Fc1ccc(NC(=O)Nc2cccnc2)c(F)c1,1.896172404,-142.4209442,2,0,8.250305697,-1.092510458,4.671408078,3.578897619,1.370947256,0.729422664
WOYDUL_spec_0_LB_E,N1[C@@H](C(C[C@@H]1c1c(c(ccc1)OC)OC)(C(=O)OC)C(=O)OC)c1ccccc1Br,-21.65058517,33.9098587,8,0,7.989212324,-1.354420174,4.671816249,3.317396075,1.177819945,0.849026206
WOYQOQ_spec_0_BA_2H,C(C)(C)(C)c1nc(sc1C(=O)OCC)NC(=O)Nc1ccccc1,24.86104012,-23.68419266,2,0,8.10916017,-0.047973696,4.078566933,4.030593237,1.991591913,0.502110896
WUFXUT_spec_1_LB_E,C1(=O)[C@]2(c3c(cccc3)N1)[C@]1(C(=O)N(c3c1cccc3)CC=C)[C@H]([C@H](C(F)(F)F)N2)C(=O)c1ccccc1,-28.357687,92.39161682,8,0,8.089050947,-0.20013984,4.144595393,3.944455553,1.876990169,0.532767841
WUMCOW_spec_0_LB_E,O1[C@H]([C@@]2([C@@H]([C@H](N[C@H]2c2ccc(OC)cc2)C(=O)OC)c2ccc(cc2)OC)C(=O)c2ccccc12)c1ccccc1,13.31604958,116.9733124,8,0,7.743411756,-0.192738339,3.968075048,3.775336709,1.795980052,0.556799057
WUMKUM_spec_0_BA_2H,S=C(Nc1c(C(C)C)cccc1C(C)C)Nc1ccccc1,30.56910706,27.18354607,2,0,7.906135922,-0.850818813,4.378477367,3.527658555,1.421084756,0.703687796
WUNBUD_spec_0_BA_2H,Clc1c(n(nc1CC)C)C(=O)NC(=S)Nc1ccc(F)cc1,-26.49572372,-81.0683136,2,0,8.120752226,0.409068961,3.855841633,4.264910594,2.358688985,0.423964332
WUNVAE_spec_0_LB_E,O=C1[C@]2([C@H]([C@@](C(=O)OC)(N[C@@H]2c2ccc(cc2)F)C)c2c(O1)cccc2)C(=O)OC,-25.54359245,35.31616974,8,0,8.716219271,-1.126524707,4.921371989,3.794847282,1.463094633,0.683482789
WURFAT_spec_0_LB,n1(O)c2c(nn1)ccc[n+]2[O-],49.12636566,-128.6902008,6,0,8.667238752,0.543710963,4.061763895,4.605474858,2.610983703,0.382997412
XALGIC_spec_1_LB_C,c1cc(c(N2N=C3COC([C@@H](N3[C]2)Cc2ccccc2)(C)C)c(c1)OC)OC,10.62539959,24.63196373,7,0,8.018382943,-1.782237789,4.900310366,3.118072577,0.99201641,1.00804784
XAYHUA_spec_0_BA_2H,O([C@@H]1Cc2ccccc2[C@@H]1NC(=O)NC(=O)CCl)C(=O)CCl,1.751568079,-65.78709412,2,0,8.979979361,-1.370311631,5.175145496,3.804833865,1.39868152,0.714959042
XEBPUS_spec_0_LB_E,C(C)(C)(OC(=O)C[C@H]1[C@@H](NC(=O)[C@@H]1O)c1ccccc1)C,6.898186207,2.808218241,8,0,9.114920689,-1.186362574,5.150641631,3.964279058,1.525587448,0.655485204
XEBQOM_spec_0_BA_2H,O=C(/N=C/1\NCCN1CCNC(=S)NC(=O)c1ccc(cc1)Cl)c1ccc(Cl)cc1,-32.44516754,10.74088573,2,0,8.22274055,0.23690244,3.992919055,4.229821495,2.240389754,0.446350908
XECBEP_spec_0_LB,Clc1cc(c2c(c3[n+]([O-])cccc3)cccc2)cc(Cl)c1,-69.06665039,-72.384552,6,0,7.954789904,-0.188847109,4.071818506,3.882971397,1.85144142,0.540119709
XEHLUS_spec_0_BA_2H,Clc1c(NC(=S)NC(=O)c2ccccc2)c(Cl)ccc1,-53.63532639,-127.3388214,2,0,8.460377697,0.048572347,4.205902675,4.254475022,2.151804156,0.464726307
XELBEV_spec_0_LB_E,c1(c(cc(cc1C(C)C)C(C)C)C(C)C)[C@@H](C)O[C@H]1CC(=O)N[C@H]1CCC=C,53.01153564,94.60753632,8,0,8.158086266,-1.550124555,4.854105411,3.303980855,1.124438858,0.889332481
XELBUN_spec_0_BA_2H,S=C(NC(=O)c1c(F)cccc1)Nc1ccccc1C,-53.60174561,-85.83805084,2,0,8.240210268,0.2499367,3.995136784,4.245073484,2.255323141,0.443395442
XELHAZ_spec_0_BA_1H,[C@H]([C@H]1COC(O1)(C)C)([C@H]1[C@H](OC(O1)(C)C)[C@@H](O)c1ccccc1)O,21.11748505,7.840492725,1,0,8.789227454,-1.843762762,5.316495108,3.472732346,1.134193647,0.881683655
XENDEA_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Cl)cc1,-56.03356552,-130.7302856,2,0,8.105758746,-0.01692549,4.061342118,4.044416628,2.013780837,0.496578367
XITGAK_spec_0_LB_E,Brc1ccccc1[C@H]2[C@H]([N+]([O-])=O)[C@@]3(C)c4c(C[C@@]2(N3)C(OC)=O)cccc4,-27.58277512,25.66729546,8,0,8.812465989,-0.771062202,4.791764096,4.020701893,1.686857219,0.592818401
XIYWAG_spec_0_LB_E,c1cc(ccc1[C@@H]1[C@]23[C@](c4cc(ccc4NC2=O)Cl)(N[C@@H](C3)Cc2ccccc2)C(=O)O1)C,-21.23048019,76.71859741,8,0,8.364212613,-0.52186021,4.443036412,3.921176202,1.730305739,0.577932545
XIZGUK_spec_0_LB_E,O1c2ccccc2[C@H]2NC([C@@H]([C@@]2(NC(=O)c2ccccc2)C1=O)c1c(Br)cccc1)(C(=O)OCC)C(=O)OCC,-9.671774864,79.33544159,8,0,8.575726818,-0.70839435,4.642060584,3.933666234,1.666687644,0.599992448
XOFTUH_spec_0_LB_E,[C@H]1(NC(C)(C)[C@H]2[C@@H]1C(=O)N(C(c1ccccc1)c1ccccc1)C2=O)c1ccc(C#N)cc1,-19.45780182,78.17443848,8,0,8.846208124,-0.416524884,4.631366504,4.21484162,1.917888582,0.521406723
XOGVOE_spec_0_BA_2H,c1(cccc(C)n1)NC(=S)Nc1cc(C)ccc1,-26.24834824,-75.90562439,2,0,7.698975542,-0.388088973,4.043532257,3.655443285,1.652301102,0.605216567
XOGVUK_spec_0_BA_2H,c1(ccc(cc1)C)NC(=S)Nc1cccc(C)n1,-27.05798912,-76.22452545,2,0,7.61238887,-0.415817388,4.014103129,3.598285741,1.612771254,0.620050734
XOHMAI_spec_0_LB_E,N1[C@H]2CC(=O)O[C@]3([C@H]2CCCC3)[C@H]1C(=O)OCC,6.764092922,5.855651379,8,0,8.942155517,-2.507938589,5.725047053,3.217108464,0.903904088,1.106312067
XOHWUP_spec_0_LB_E,O(C(=O)[C@]12[C@](NC(=O)[C@]1([C@@H]2c1ccccc1)C#N)(C(C#N)C#N)C)CC,-33.63940811,8.294456482,8,0,9.441103729,-1.109054989,5.275079359,4.16602437,1.645070896,0.607876538
XOJGUA_spec_0_BA_2H,s1c(NC(=S)Nc2ccccc2)nc(c1)C,9.164351463,-126.2171783,2,0,7.978110073,-0.327434764,4.152772418,3.825337654,1.761860114,0.567581951
XOKFEI_spec_0_LB_E,C1(=O)[C@@]2([C@H]3[C@@H]([C@H](Cc4ccccc4)N2)C(=O)N(C3=O)c2ccccc2)Cc2c1cccc2,-41.6775589,58.38651276,8,0,8.688599701,0.019673841,4.33446293,4.354136771,2.186949955,0.457257834
XOLHIS_spec_0_LB_E,[C@H]1(C[C@](N[C@@H]1c1ccc(cc1)Br)(C)C(=O)OC)S(=O)(=O)C,3.723367929,-22.26161385,8,0,8.927461361,-0.885676615,4.906568988,4.020892373,1.647543886,0.606964105
XOLPEU_spec_0_LB_E,O[C@@H]1[C@]2(NC(CC2)(C)C)CC=C1,54.47727203,-31.31424141,8,0,8.038954761,-2.262246867,5.150600814,2.888353947,0.809865569,1.234772829
XUBPOZ_spec_0_BA_2H,c1(ccc(cc1)NC(=S)Nc1ncccc1)Br,1.227190852,-134.8123016,2,0,7.890489368,-0.137526411,4.014007889,3.876481479,1.871833473,0.534235558
XUBRIV_spec_0_BA_2H,N(c1cc(C)cc(n1)C)C(=S)Nc1ccccc1,-26.5500412,-76.30934906,2,0,7.750649989,-0.407463489,4.079056739,3.67159325,1.65241597,0.605174495
XUBSAP_spec_0_LB_E,O=C1CC(=O)N[C@H]1[C@H](CC)C,47.33978271,-89.05064392,8,0,9.670305342,-1.31991612,5.495110731,4.175194611,1.586160033,0.630453409
XUCPUG_spec_0_BA_2H,S=C(NCCc1ccc(s1)Br)Nc1ncccc1,-14.92761421,-97.59777069,2,0,8.053349591,-0.678489023,4.365919307,3.687430284,1.557191183,0.642181905
XUHTUR_spec_0_BA_2H,C(=O)(C1CCCCC1)NC(=S)Nc1c(cccc1)C,33.71185303,-25.51079559,2,0,8.290524145,-0.788940091,4.539732118,3.750792027,1.549479183,0.645378144
XUXMIM_spec_0_LB_E,[C@H]1(C[C@@H]([C@H](c2ccccc2)N1)c1ccccc1)C,-14.99333572,5.069486618,8,0,8.421955202,-1.866457069,5.144206135,3.277749067,1.044246543,0.95762826
XUYVEU_spec_0_BA_2H,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNC(=S)Nc1ccccc1,-73.51267242,-103.3530426,2,0,8.28712272,-0.67552298,4.48132285,3.80579987,1.616053243,0.618791494
YACVUW_spec_0_LB,[O-][n+]1cccc2c1[C@@H]1c3c([C@H]2Cc2ccccc2C1)cccc3,-39.13388824,13.80221844,6,0,7.795820911,-0.860968664,4.328394788,3.467426123,1.38885713,0.720016464
YAFSIJ_spec_0_BA_2H,c1(ccccc1)NC(=S)NCCNC(=S)Nc1ccccc1,-17.73871994,-47.14264679,2,0,8.019525822,-0.875417917,4.44747187,3.572053952,1.43447444,0.697119427
YAGGAQ_spec_0_BA_2H,S=C(Nc1c(OC)cccc1)Nc1c(OC)cccc1,-35.91457748,-54.0478363,2,0,7.505284804,-0.729918567,4.117601685,3.387683119,1.393577838,0.717577427
YAHZAL_spec_1_BA_2H,N(c1ccc(cc1)Br)C(=O)Nc1ccc(cc1)Br,-42.90687561,-137.5850983,2,0,8.024559931,-0.933949636,4.479254784,3.545305147,1.403044613,0.712735711
YALVOX_spec_0_BA_2H,c1(c2c(cccc2)ccc1)[C@H](C)NC(=O)N[C@H](C[C@@](c1ccccc1)(O)C[C@H](c1ccccc1)O)c1ccccc1,26.13005257,102.9398727,2,0,7.564741711,-0.941541617,4.253141664,3.311600047,1.289246366,0.775646941
YAWQEU_spec_0_BA_2H,S=C(Nc1c(cccc1)C(F)(F)F)NC(=O)CCCCl,8.590636253,-101.9373703,2,0,8.493249067,-0.184656554,4.33895281,4.154296257,1.988749146,0.502828626
YAXNUI_spec_0_BA_2H,S=C(Nc1c(cccc1)C)NC(=O)C,11.22540569,-116.8005142,2,0,8.362552718,-0.759470146,4.561011432,3.801541286,1.5842666,0.631206894
YAXTIC_spec_0_BA_2H,S=C(Nc1cccc(c1)Cl)NC(=O)C,25.56118393,-126.9354553,2,0,8.243829384,-0.112247021,4.178038202,4.065791182,1.978279893,0.505489645
YAZBOR_spec_0_LB,[P@@]1(=O)([N@]2CCC[C@H]2CN1c1ccccc1)N1CCCCC1,45.51482773,9.477219582,6,0,7.490209689,-2.003112715,4.746661202,2.743548487,0.792879245,1.261226102
YAZSEA_spec_0_LB_E,c1cc(ccc1[C@H]1[C@H](C(=O)OCC)N[C@](C1(C#N)C#N)(C(=O)OC)CC(=O)OC)OC,-19.42498207,30.9427948,8,0,8.392077086,-1.361495138,4.876786112,3.515290974,1.266948186,0.789298261
YAZTAX_spec_0_LB_E,c1cc(ccc1[C@H]1[C@](C#N)(C(=O)N)[C@@](C(=O)OC)(N[C@@H]1C(=O)OCC)CC(=O)OC)OC,-17.25837708,32.16971588,8,0,8.118548103,-1.639323521,4.878935812,3.239612291,1.075550919,0.929756074
YEBXUA_spec_0_BA_2H,c1c(OC)ccc(NC(=S)Nc2ccc(cc2)Cl)c1,-45.86558533,-94.31789398,2,0,7.735765353,-0.653590593,4.194677973,3.54108738,1.494667757,0.669045007
YEGWAJ_spec_1_BA_1H,Oc1c(c2c(O)c(cc3ccccc23)C(c2cc(ccc2C)C)c2cc(ccc2C)C)c2ccccc2cc1C(c1cc(ccc1C)C)c1cc(C)ccc1C,39.51525879,132.7265015,1,0,7.406861174,-0.330509652,3.868685413,3.538175761,1.61795111,0.618065647
YEHHUQ_spec_0_BA_2H,C(=O)(Nc1ccc(cc1)Cl)Nc1cc(Cl)c(Cl)cc1,-46.32806396,-135.3596344,2,0,8.09593543,-0.822328478,4.459131954,3.636803476,1.483062136,0.674280582
YELFUQ_spec_0_BA_PA,COc1c2c(c3c(SC)ccc(OC)c3OP(O2)(N[C@@H](C)c4ccccc4)=S)c(SC)cc1,-18.51796722,57.38590622,3,0,7.503570486,-0.622896135,4.06323331,3.440337176,1.456465698,0.686593581
YEQHAD_spec_0_LB,[O-][n+]1cccc(c1[C@@H]([C@@H](O)C(=O)OCC)O)OC,21.65654755,-81.39274597,6,0,8.523943525,-0.400034777,4.461989151,4.061954374,1.84889214,0.540864434
YETPIX_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3ccccc3)c4cc5ccccc5c6ccccc46)c(C(C)C)ccc1,25.09851646,121.7312775,4,0,6.776835653,-0.03170128,3.404268466,3.372567186,1.670580558,0.5985943
YEWQOJ_spec_0_BA_1H,c1(c(O)c2c(-c3c([C@H]2c2ccccc2)cccc3)c2ccccc12)c1c2c(c3-c4c([C@@H](c5ccccc5)c3c1O)cccc4)cccc2,19.72766495,137.3219452,1,0,6.980785088,0.175350255,3.402717416,3.578067672,1.881227075,0.53156794
YEXLEV_spec_0_LB_E,[C@@H]1([C@H]2C(=O)N(C(=O)[C@H]2[C@H](C=C)N1)C)c1cccnc1,-15.0600071,-38.54707718,8,0,9.074457339,-1.199097508,5.136777423,3.937679915,1.509246151,0.662582442
YEZHAP_spec_0_LB_E,C1(=O)N[C@@]23[C@](CC[C@H]2C(=O)OC)(C1)c1c(c(OC)ccc1CC3)OC,16.2543087,37.63349152,8,0,7.952694626,-1.520817879,4.736756252,3.215938374,1.091702747,0.91600026
YIBZOZ_spec_0_BA_2H,N(c1cccc(O)c1)C(=S)NC(=O)c1ccccc1,-38.30010223,-118.7264557,2,0,7.91582318,0.185119147,3.865352017,4.050471164,2.122228012,0.471202903
YIHKAB_spec_0_BA_1H,O1C(O[C@H]([C@@H]1[C@](O)(c1ccccc1)C)[C@](O)(c1ccccc1)C)(C)C,9.756772041,39.88678741,1,0,8.587863102,-1.408271532,4.998067317,3.589795785,1.289161686,0.77569789
YIJVIX_spec_1_BA_1H,c1(ccc2ccccc2c1c1c2ccccc2cc(c1O)/C=N/O)O,-78.29258728,8.46469593,1,0,7.326124953,-0.121090726,3.723607839,3.602517114,1.742682113,0.57382812
YIRPEV_spec_0_BA_2H,S=C(Nc1c(cccc1C)C)NC(=O)c1c(nn(c1Cl)c1ccccc1)C,-53.73077774,-32.97291183,2,0,8.222087476,-0.086042444,4.15406496,4.068022516,1.991881128,0.502037991
YIWDUG_spec_0_LB_E,FC(F)([C@@H]1[C@@]2(C(=O)N(c3cc(ccc23)F)C(=O)OC(C)(C)C)[C@@]2(C(=O)N(c3c2cccc3)C)N[C@H]1C(F)(F)F)F,-29.67864227,89.39710999,8,0,8.13288851,-0.3812317,4.257060105,3.875828405,1.764368538,0.566775012
YIWGIX_spec_0_LB_E,Clc1c2c(NC(=O)[C@]32C(N[C@H](C(F)(F)F)[C@@H]3C(F)(F)F)(C(=O)OCC)C(=O)OCC)ccc1,-39.95349121,6.989251137,8,0,8.603455233,-0.410538377,4.506996805,4.096458428,1.861657816,0.537155642
YOFMUC_spec_0_LB_E,FC1([C@H](CN[C@@H]1CO)n1c(=O)[nH]c(=O)cc1)F,22.27568245,-92.13951874,8,0,9.002537611,-0.810491519,4.906514565,4.096023046,1.70970702,0.584895534
YOGNUF_spec_2_LB_C,[C@]12([C@@]3(CC[C@H](C1)C3(C)C)C)OCC1=NN([C]N1C2)c1c(cc(C)cc1C)C,40.12609482,70.33098602,7,0,8.260074589,-1.76280885,5.01144172,3.24863287,1.052952036,0.949710876
YOJJEP_spec_0_BA_2H,O=C(Nc1sc(c2ccccc2F)nn1)N/C=C/c3ccccc3,-58.79909134,-73.61539459,2,0,7.74523492,-0.144302049,3.944768485,3.800466436,1.830721522,0.546232722
YOXDEX_spec_0_LB_E,c12ccccc1c(=O)c1cc(ccc1s2)[C@@H]1N[C@H](C(=O)N1C)Cc1ccccc1,-49.05750656,25.71846581,8,0,7.984232638,0.430620389,3.776806124,4.207426513,2.34357249,0.426698984
YUBDAD_spec_1_LB_C,Brc1cc2[C@@H]3[C@H](Cc2cc1)OCC1=NN([C]N31)c1c(Cl)cc(cc1Cl)Cl,-69.50150299,-68.15319061,7,0,8.761499039,-0.572391778,4.666945408,4.09455363,1.796182295,0.556736364
YUHKOE_spec_0_BA_2H,O=C(NC(=S)Nc1c(NC(=S)NC(=O)c2c(cc(C)cc2C)C)cccc1)c1c(cc(cc1C)C)C,-4.853391647,56.29094696,2,0,7.937782779,-0.13575767,4.036770225,3.901012555,1.884910226,0.530529245
YUMFIY_spec_0_LB_E,[P@@]1(=O)(Oc2c([C@H]3N[C@@]4(C[C@@H]13)C(=O)Nc1c4cccc1)cccc2)OCC,-39.22907257,-2.352444649,8,0,8.091037379,-1.099585422,4.5953114,3.495725978,1.329626988,0.752090631
YURFUO_spec_0_BA_2H,O=C(Nc1c2c(ccc1)CC[C@@H](N2)C)NCc1ccc(cc1)Br,-11.65576363,-10.40788174,2,0,7.17629899,-1.222199986,4.199249488,2.977049502,1.055286637,0.947609839
YUVQIR_spec_2_LB_C,c1(c(cc(cc1C)C)C)N1C(=C(c2cc(c3ccccc3)sc2C)N([C]1)c1c(cc(cc1C)C)C)c1cc(c2ccccc2)sc1C,27.09708595,125.7713013,7,0,7.092106921,-0.549398146,3.820752534,3.271354388,1.400477973,0.714041934
YUYSAM_spec_0_BA_2H,c1(ccccc1)NC(=O)NC#N,29.77487755,-131.4053497,2,0,8.707810948,-1.273575107,4.990693028,3.71711792,1.384273242,0.72240073
ZAJPEI_spec_0_BA_2H,S=C(NC(=O)c1cc(OC)c(OC)c(OC)c1)NC1CCCCC1,12.52260494,15.43410778,2,0,8.252183284,-0.136710069,4.194446676,4.057736607,1.962741173,0.509491528
ZAJXAM_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)C)Nc1cccc(c1)C,-32.02402115,-50.61581039,2,0,7.880285093,0.119730156,3.880277469,4.000007625,2.061716092,0.485032835
ZAMQIN_spec_0_BA_2H,S=C(NC1CCCCC1)Nc1ccccc1C,35.54951096,-26.08519554,2,0,7.930054742,-1.396080826,4.663067784,3.266986958,1.144440128,0.873789703
ZAMVAN_spec_0_BA_1H,O[C@@]1(c2c(-c3c([C@]1(O)C)ccc1c3cccc1)c1ccccc1cc2)C,-29.81353188,52.23232269,1,0,7.268382364,0.122859466,3.572761449,3.695620915,1.911352625,0.523189697
ZAQSER_spec_0_BA_2H,c1(ccc(cc1)F)NC(=S)N[C@@]12C[C@@H]3C[C@@H](C[C@H](C1)C3)C2,67.38922882,23.8197937,2,0,7.896475876,-0.95171868,4.424097278,3.472378598,1.362697559,0.733838549
ZAZJUH_spec_0_BA_2H,N([C@@H](C)C1CCCCC1)C(=S)Nc1ccccc1,44.9601059,-2.886957645,2,0,7.872665902,-1.21371003,4.543187966,3.329477936,1.220004918,0.819668827
ZAZKAO_spec_0_BA_2H,N(C(=S)N[C@@H](C)c1ccc(Br)cc1)c1ccccc1,-26.85131836,-46.63261414,2,0,8.006682042,-0.827063261,4.416872651,3.58980939,1.458807223,0.685491533
ZAZKES_spec_0_BA_2H,N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=S)N[C@H](c1cc(Cl)ccc1)C,-65.70119476,-48.2048645,2,0,8.541549301,-0.30011452,4.42083191,4.12071739,1.920488288,0.52070091
ZEBVIN_spec_0_BA_2H,Fc1cccc(c1C(=O)NC(=S)Nc1c(cc(O)c(c1)C)C(C)C)F,-15.12098503,-15.29313087,2,0,7.562238262,0.027592359,3.767322952,3.79491531,1.911354879,0.52318908
ZEPSAR_spec_0_BA_2H,Clc1cc(c(NC(=O)Nc2ccccc2)cc1)Cl,-45.32778168,-135.6239014,2,0,8.021022449,-0.957405862,4.489214156,3.531808293,1.389293247,0.719790442
ZEPTAS01_spec_0_BA_2H,Clc1cc(Cl)ccc1NC(Nc2ccccc2[N+]([O-])=O)=O,-26.60032272,-131.4576874,2,0,8.243040253,0.713319613,3.76486032,4.478179933,2.663325304,0.375470469
ZEYBAG_spec_0_BA_2H,N(C(=S)NCC)CC,46.19710159,-108.2217255,2,0,7.893210508,-2.239824674,5.066517591,2.826692917,0.788529074,1.268184057
ZEYBEK_spec_0_BA_2H,S=C(NC(C)C)NC(C)C,44.20726776,-79.62684631,2,0,7.84637969,-2.154870687,5.000625189,2.845754502,0.809730622,1.234978613
ZIGQIO_spec_0_LB_E,N1C(=O)[C@]2(C(=C(c3ccccc3)c3ccccc3)CC[C@H]2C1(c1ccccc1)c1ccccc1)C(=O)N,1.066701531,99.91702271,8,0,7.995443734,-0.826682302,4.411063018,3.584380716,1.456313939,0.68666513
ZIKSUK_spec_0_BA_2H,N(C(=S)NC(=O)c1cccc(c1)C)c1cccc(c1F)F,-53.94634247,-87.40106201,2,0,8.36843038,0.280930483,4.043749948,4.324680432,2.312563966,0.432420471
ZIRLUK_spec_0_LB_E,O(C(C)(C)C)C(=O)[C@@H]1NC(=O)C[C@H]1c1ccccc1,1.942618847,-19.53017426,8,0,9.066103439,-1.441986456,5.254044947,3.812058492,1.382914506,0.7231105
ZIRQEZ_spec_0_LB,O(C)C(=O)C(=C)[C@@H]1[C@H](C=C(O1)c1[n+]([O-])cccc1)c1c(cccc1)C,-37.67551041,-1.534484267,6,0,7.764500591,-0.274699073,4.019599832,3.744900759,1.744487297,0.573234326
ZISNUN_spec_0_LB_E,c1(cccc(c1)[C@H]1C[C@@]2(C(=O)[C@@H]3CC[C@H]2C3)[C@@H](C(=O)OC)N1)Cl,23.50572586,34.60974884,8,0,8.598693238,-1.231397439,4.915045339,3.6836479,1.38038013,0.72443813
ZIVGEQ_spec_0_BA_2H,Clc1c(NC(=S)Nc2ccccc2Cl)cccc1,-46.52894211,-138.0548096,2,0,8.176317903,-0.232548616,4.204433259,3.971884644,1.876099185,0.533020859
ZOBHOQ_spec_0_BA_2H,O=C(NC(=O)NC(=O)c1ccccc1)N,22.3230381,-127.3294067,2,0,9.939317233,-0.007918517,4.973617875,4.965699358,2.478896724,0.403405269
ZOBPUE_spec_1_BA_1H,O=C(OC)c1cc2c(c(c1O)c1c3c(cc(C(=O)OC)c1O)cccc3)cccc2,-74.82678223,12.94842148,1,0,7.347104941,0.059021524,3.644041708,3.703063233,1.881520356,0.531485082
ZOBQEP_spec_0_BA_1H,O(c1c2c(c(c3c4cc(OC)cc(OC)c4c(O)c(c3O)C(=O)OCC)c(O)c(c2O)C(=O)OCC)cc(OC)c1)C,-44.3204689,84.98435211,1,0,6.653568015,-0.445178488,3.549373251,3.104194764,1.35742629,0.736688251
ZOHGOU_spec_0_BA_2H,N(C(=S)Nc1cc(OC)c(OC)c(OC)c1)CC(OCC)OCC,14.86235046,11.67773914,2,0,7.666702823,-1.028890208,4.347796515,3.318906308,1.26674961,0.789421992
ZOZREL_spec_0_BA_2H,S=C(Nc1ccccc1)NC1CCCCC1,36.89400101,-29.90370178,2,0,7.867903907,-0.991801071,4.429852489,3.438051418,1.334152501,0.749539501
ZUBCEE_spec_0_BB,O=C(OC)c1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)nccn1,-60.94023514,26.92577744,4,0,7.291729744,-0.61288234,3.952306042,3.339423702,1.410790377,0.708822527
ZUGJIX_spec_0_LB_E,O=C1N[C@H]2[C@@H](C1)CC1=C2CC=CC1,9.617546082,-72.80117035,8,0,8.834044628,-2.277730153,5.555887391,3.278157238,0.967110573,1.034007928
ZUHGOB_spec_0_BB,CC(/C=N/N=C(N=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)\C#N)=C\C4=CC=CC=C4,-58.74054337,45.16055679,4,0,7.0123231,0.077688544,3.467317278,3.545005822,1.812217526,0.551810136
ZUQPOS_spec_0_BB,c1(P(c2ccccc2)(c3ccccc3)=Nc4ccc(C(c5ccccc5)(c6ccccc6)c7ccccc7)cc4)cccc8c9cccc(P(c%10ccccc%10)(c%11ccccc%11)=Nc%12ccc(C(c%13ccccc%13)(c%14ccccc%14)c%15ccccc%15)cc%12)c9oc18,75.61034393,138.4827576,4,0,6.508041453,0.185391261,3.161325096,3.346716357,1.771489808,0.564496615
ZURTUD_spec_0_BA_2H,S=C(Nc1ccccc1)Nc2ccc([N+]([O-])=O)cc2,-21.32123947,-133.4178467,2,0,8.433710526,0.375190769,4.029259878,4.404450648,2.407288943,0.415405057
ZURVAL_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc([N+]([O-])=O)cc2,-24.59225464,-122.1556931,2,0,8.86111997,0.505587793,4.177766088,4.683353882,2.625063625,0.380943148
ZURVEP_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc([N+]([O-])=O)cc2,-23.48130989,-123.4082184,2,0,8.972033633,0.855308693,4.05836247,4.913671163,2.974619009,0.336177506
ZUVLOT_spec_0_BA_2H,N(c1ccccn1)C(=O)Nc1ccccc1,-0.965089738,-136.5736389,2,0,7.863849408,-0.794926599,4.329388004,3.534461405,1.442746343,0.693122533
ZUVSUG_spec_0_LB_E,[C@@H]1([C@H](C[C@@](N1)(Cc1ccccc1)C(=O)OC)C#N)c1ccccn1,-35.3752594,3.75015831,8,0,8.543345253,-1.161817892,4.852581572,3.690763681,1.403555648,0.712476204
ZUXQER_spec_0_LB_E,O[C@]1(CC(=O)N[C@H]1C(C)C)c1ccccc1,1.584657669,-29.49466896,8,0,8.988033935,-1.325521668,5.156777802,3.831256134,1.423226298,0.70262895
ZUXQOB_spec_0_LB_E,O[C@@]1(c2c([N+]([O-])=O)cccc2)CC(N[C@H]1C)=O,15.6507616,-75.64073181,8,0,9.553976612,-0.388061761,4.971019186,4.582957425,2.11259482,0.473351535
ZUZBON_spec_1_LB,[n+]1(c(cccc1)C)[O-],45.61006546,-128.5669708,6,0,8.012396436,-0.974304141,4.493350288,3.519046147,1.378001379,0.725688679
ZUZFIL_spec_0_LB_E,C1([C@@H](C[C@H](C)N1)c1c(OC)cccc1OC)(C(=O)OC)C(=O)OC,10.76811314,3.533468485,8,0,7.819467617,-1.662861381,4.741164499,3.078303118,0.999327284,1.000673169
bronsted_acid_cpa_1,O=P1(O)OC2=C(C3=CC=CC=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=CC=C6)=CC7=CC=CC=C75,-55.59568024,82.40370178,3,0,7.7213161,0.236385423,3.742465339,3.978850762,2.115083501,0.472794573
bronsted_acid_cpa_10,O=[P@]1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(CCCC4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)C)C=C6C(C)C)=CC7=C5CCCC7,67.8182373,131.8806458,3,0,7.950980308,-0.304386709,4.127683509,3.823296799,1.770678201,0.564755357
bronsted_acid_cpa_100,O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2,-10.76352119,-113.3526993,3,0,8.852303477,-1.434421687,5.143362582,3.708940895,1.337281044,0.747785968
bronsted_acid_cpa_101,CC1(C)O[C@@H]2[C@H](C(C3=CC=CC=C3)(C4=CC=CC=C4)OP(OC2(C5=CC=CC=C5)C6=CC=CC=C6)(N)=O)O1,10.78792858,110.5005112,3,0,8.813500022,-1.249166482,5.031333252,3.78216677,1.421570065,0.703447565
bronsted_acid_cpa_102,O=[P@]1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=C(C(C)C)C=C(C45C[C@@H](C[C@H]6C5)C[C@@H](C6)C4)C=C3C(C)C)C=C7C(C=CC=C7)=[C@]2[C@]8=C(O1)C(C9=C(C(C)C)C=C(C%10%11C[C@@H](C[C@H]%12C%11)C[C@@H](C%12)C%10)C=C9C(C)C)=CC%13=CC=CC=C%138,80.09784698,130.9530792,3,0,7.761670605,0.300604325,3.73053314,4.031137465,2.177982161,0.459140583
bronsted_acid_cpa_103,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC([N+]([O-])=O)=C(C)C([N+]([O-])=O)=C3)C=C4C(C=CC=C4)=[C@]2[C@]5=C(O1)C(C6=CC([N+]([O-])=O)=C(C)C([N+]([O-])=O)=C6)=CC7=CC=CC=C75,-55.60050583,87.4772644,3,0,8.538256721,1.083068103,3.727594309,4.810662412,3.104210239,0.322143129
bronsted_acid_cpa_11,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=C(C=CC=C4)C4=CC=C3)C=C5C(CCCC5)=C2C6=C(O1)C(C7=CC=CC8=C7C=CC=C8)=CC9=C6CCCC9,-2.075512648,119.9930573,3,0,7.658512192,-0.350591665,4.004551928,3.653960263,1.667031149,0.599868815
bronsted_acid_cpa_12,O=P1(O)OC2=C(C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C=C4C(CCCC4)=C2C5=C(O1)C(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=CC7=C5CCCC7,-42.70174408,102.1574478,3,0,8.613931622,0.181418397,4.216256612,4.397675009,2.293449767,0.436024374
bronsted_acid_cpa_13,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(C=CC=C4)=[C@]2[C@]5=C(O1)C(C6=CC7=CC=CC=C7[C@@]([C@@]8=C(C=CC=C9)C9=CC(C%10=C(C(C)C)C=C(C(C)C)C=C%10C(C)C)=C8O%11)=C6O[P@@]%11(O)=O)=CC%12=CC=CC=C%125,70.21743774,134.3608551,3,0,7.423922721,0.364387844,3.529767438,3.894155282,2.148079955,0.46553202
bronsted_acid_cpa_14,O=[P@]1(O)OC2=C(C3=C(C)C=C(C)C=C3C)C=C4C(C=CC=C4)=[C@]2[C@]5=C(O1)C(C6=CC7=CC=CC=C7[C@@]([C@@]8=C(C=CC=C9)C9=CC(C%10=C(F)C(F)=C(F)C(F)=C%10F)=C8O%11)=C6O[P@@]%11(O)=O)=CC%12=CC=CC=C%125,24.09487915,138.2919769,3,0,7.685097728,0.502730597,3.591183566,4.093914162,2.333511064,0.428538787
bronsted_acid_cpa_15,C1CC23CCC4=C2C(=C(C=C4)C5=C6C=CC=CC6=CC7=CC=CC=C75)OP(=O)(OC8=C(C=CC1=C38)C9=C1C=CC=CC1=CC1=CC=CC=C19)O,21.00930595,136.8007507,3,0,6.736671628,0.37870104,3.178985294,3.557686334,1.990750331,0.502323162
bronsted_acid_cpa_16,C1CC23CCC4=C2C(=C(C=C4)C5=CC=CC6=CC=CC=C65)OP(=O)(OC7=C(C=CC1=C37)C8=CC=CC9=CC=CC=C98)O,-20.09176445,106.8595657,3,0,7.349962138,-0.257229355,3.803595747,3.546366392,1.653266465,0.604863173
bronsted_acid_cpa_17,C1CCC(CC1)C2=CC(=C(C(=C2)C3CCCCC3)C4=C5C6=C(CCC67CCC8=C7C(=C(C=C8)C9=C(C=C(C=C9C1CCCCC1)C1CCCCC1)C1CCCCC1)OP(=O)(O5)O)C=C4)C1CCCCC1,82.4302063,130.2400513,3,0,7.783657416,-0.856097824,4.31987762,3.463779796,1.388670181,0.720113396
bronsted_acid_cpa_18,C12=CC=CC=C1C=CC3=C2C4=C(C=CC=C5)C5=CC=C4OP(C6C7=CC=CC=C7C=CC8=C6C=CC=C8)O3,-50.72735977,82.50857544,3,0,7.379813043,-0.206670575,3.793241809,3.586571234,1.695580438,0.58976854
bronsted_acid_cpa_19,OP1(OC2=C(C3=C(CC)C=C(CC)C=C3CC)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(CC)C=C(CC)C=C6CC)=CC7=CC=CC=C75)=NP8(OC9=[C@]([C@]%10=C(C=CC=C%11)C%11=C[C@]([C@]%12=C(CC)C=C(CC)C=C%12CC)=C%10O8)C%13=CC=CC=C%13C=C9C%14=C(CC)C=C(CC)C=C%14CC)=O,81.54805756,132.3275909,3,0,7.509039977,0.0840288,3.712505588,3.796534388,1.941232548,0.515136634
bronsted_acid_cpa_2,O=P1(O)OC2=CC=C3C(C=CC=C3)=C2C4=C(O1)C=CC5=CC=CC=C54,-83.36997223,7.983296394,3,0,7.857209827,0.011401576,3.922904125,3.934305702,1.972870208,0.506875716
bronsted_acid_cpa_20,C[C@H](C1=CC=CC=C1)N([C@H](C)C2=CC=CC=C2)P3OC4=CC=C5C(C=CC=C5)=C4C6=C(O3)C=CC7=CC=CC=C76,-13.35352612,102.3314362,3,0,7.403949554,-0.280903272,3.842426413,3.561523141,1.65057775,0.605848467
bronsted_acid_cpa_21,CC1(C)O[C@@H]2[C@H](C(C3=CC=CC=C3)(C4=CC=CC=C4)OP(OC2(C5=CC=CC=C5)C6=CC=CC=C6)(O)=O)O1,9.831138611,110.9431152,3,0,8.793935026,-1.151450349,4.972692687,3.821242339,1.468207863,0.681102468
bronsted_acid_cpa_22,O=[P@]1(O)OC2=C(CC)C=C3C(CCCC3)=C2C4=C(O1)[C@@]([C@@]5=C(C)C=C(C)C=C5C)=CC6=C4CCCC6,1.396299481,116.9656982,3,0,8.101132808,-0.679822381,4.390477594,3.710655213,1.568048329,0.637735446
bronsted_acid_cpa_23,O=P1(O)OC(C2=CC=CC=C2)(C3=CC=CC=C3)[C@@H]4OCO[C@H]4C(C5=CC=CC=C5)(C6=CC=CC=C6)O1,-11.62918854,77.59954834,3,0,8.747158631,-1.377168903,5.062163767,3.684994864,1.341243367,0.745576847
bronsted_acid_cpa_24,O=P1(O)OC2=C(C3=CC=C(C4=CC=C(C=CC=C5)C5=C4)C=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC=C(C9=CC(C=CC=C%10)=C%10C=C9)C=C8)=CC%11=CC=CC=C%117,22.19738007,140.3709412,3,0,7.330914159,0.377667007,3.476623576,3.854290583,2.136491854,0.468057015
bronsted_acid_cpa_25,O=P1(O)OC2=C(C3=CC(C4=C(C)C=C(C)C=C4C)=CC(C5=C(C)C=C(C)C=C5C)=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C9=C(C)C=C(C)C=C9C)=CC(C%10=C(C)C=C(C)C=C%10C)=C8)=CC%11=CC=CC=C%117,68.92123413,135.6189728,3,0,7.67696152,0.124818687,3.776071416,3.900890104,2.014917347,0.496298273
bronsted_acid_cpa_26,C1=CC=C(C=C1)C2=C3C4=C(C=C5C=CC6=CC=CC=C6C5=C4OP(=O)(OC3=C7C(=C2)C=CC8=CC=CC=C87)O)C9=CC=CC=C9,-23.77235794,109.3749466,3,0,7.442426472,0.20073849,3.620843991,3.821582481,2.016724926,0.495853444
bronsted_acid_cpa_27,O=P1(O)OC2=C(C3=CC(C4=CC=CC=C4)=CC(C5=CC=CC=C5)=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C9=CC=CC=C9)=CC(C%10=CC=CC=C%10)=C8)=CC%11=CC=CC=C%117,23.8180809,139.4659882,3,0,7.740228023,0.363027274,3.688600374,4.051627648,2.225191798,0.449399463
bronsted_acid_cpa_28,O=P1(O)OC2=C(C3=C(C(F)(F)F)C=C(C(F)(F)F)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(C(F)(F)F)C=C6C(F)(F)F)=CC7=CC=CC=C75,-51.79138947,92.70608521,3,0,8.093078234,0.507410957,3.792833638,4.300244595,2.437768875,0.410211161
bronsted_acid_cpa_29,O=[P@]1(O)OC2=C(C3=C(C)C=C(C)C=C3C)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(C)C=C(C)C=C6C)=CC7=CC=CC=C75,-16.20705795,105.6580048,3,0,7.663328609,0.062069201,3.800629704,3.862698905,1.962890888,0.509452668
bronsted_acid_cpa_3,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)C)C=C6C(C)C)=CC7=CC=CC=C75,63.75429153,131.3851013,3,0,7.695165946,0.225745766,3.73471009,3.960455856,2.099923449,0.476207835
bronsted_acid_cpa_30,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=C([N+]([O-])=O)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C([N+]([O-])=O)C=C6)=CC7=CC=CC=C75,-55.0464859,86.17273712,3,0,8.25406087,0.863580959,3.695239956,4.558820914,2.812110767,0.355604769
bronsted_acid_cpa_31,O=[P@]1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)C)C=C6C(C)C)=CC7=CC=CC=C75,64.06907654,130.4676208,3,0,7.815821289,0.339489414,3.738165938,4.077655352,2.223988106,0.449642692
bronsted_acid_cpa_32,O=P1(O)OC2=C(C3=CC=C(C=CC=C4)C4=C3)C=C5C(CCCC5)=C2C6=C(O1)C(C7=CC(C=CC=C8)=C8C=C7)=CC9=C6CCCC9,-1.741838694,119.2745514,3,0,7.509584205,-0.299243755,3.90441398,3.605170225,1.664430619,0.600806059
bronsted_acid_cpa_33,O=P1(O)OC2=C(CC3=CC=CC=C3)C=C4C(CCCC4)=C2C5=C(O1)C(CC6=CC=CC=C6)=CC7=C5CCCC7,0.638164639,116.3072052,3,0,8.156181468,-0.608501304,4.382341386,3.773840082,1.624915508,0.615416614
bronsted_acid_cpa_34,O=P1(O)OC2=C(C3=C(C=CC=C4)C4=C(C=CC=C5)C5=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C=CC=C9)=C9C%10=C8C=CC=C%10)=CC%11=CC=CC=C%117,19.89479637,139.2805176,3,0,7.351213863,0.136165841,3.607524011,3.743689852,1.942497633,0.514801142
bronsted_acid_cpa_35,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C(C)(C)C)C=C3C(C)C)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)(C)C)C=C6C(C)C)=CC7=CC=CC=C75,66.03382874,131.8975983,3,0,7.685397054,0.22446683,3.730465112,3.954931942,2.096452614,0.476996233
bronsted_acid_cpa_36,BrC1=CC2=CC=CC=C2C(C3=C(C=CC=C4)C4=CC(Br)=C3O5)=C1OP5(O)=O,-84.33887482,6.640372753,3,0,8.175528773,0.552663514,3.811432629,4.364096143,2.498448352,0.400248418
bronsted_acid_cpa_37,O=P1(O)OC2=C([Si](C3=CC=C(C(C)(C)C)C=C3)(C4=CC=C(C(C)(C)C)C=C4)C5=CC=C(C(C)(C)C)C=C5)C=C6C(CCCC6)=C2C7=C(O1)C([Si](C8=CC=C(C(C)(C)C)C=C8)(C9=CC=C(C(C)(C)C)C=C9)C%10=CC=C(C(C)(C)C)C=C%10)=CC%11=C7CCCC%11,81.59910583,131.3717804,3,0,7.899441918,-0.702761591,4.301101754,3.598340164,1.505201769,0.664362759
bronsted_acid_cpa_38,O=P1(O)OC2=C(C3=CC=C(C4CCCCC4)C=C3)C=C5C(CCCC5)=C2C6=C(O1)C(C7=CC=C(C8CCCCC8)C=C7)=CC9=C6CCCC9,45.51718521,129.1720734,3,0,7.663981683,-0.622651232,4.143316457,3.520665225,1.495792532,0.668541912
bronsted_acid_cpa_39,O=P1(O)OC2=C(CC)C=C3C(CCCC3)=C2C4=C(O1)C(CC)=CC5=C4CCCC5,9.063236237,77.52761078,3,0,8.263612071,-0.730245104,4.496928587,3.766683484,1.577510538,0.633910187
bronsted_acid_cpa_4,O=[P@]1(O)OC2=C(C3=C(C=CC=C4)C4=CC5=C3C=CC=C5)C=C6C(C=CC=C6)=C2C7=C(O1)[C@@]([C@@]8=C(C=CC=C9)C9=CC%10=C8C=CC=C%10)=CC%11=CC=CC=C%117,20.27086258,138.6416473,3,0,6.840673595,0.495710056,3.17248177,3.668191825,2.120679052,0.471547073
bronsted_acid_cpa_40,O=P1(O)OC2=C(C3=CC=C(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)C=C3)C=C5C(C=CC=C5)=C2C6=C(O1)C(C7=CC=C(C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8)C=C7)=CC9=CC=CC=C96,18.62516594,140.3934479,3,0,7.928666961,0.560990202,3.68383838,4.244828581,2.44562435,0.408893541
bronsted_acid_cpa_41,O=P1(O)OC2=C(CC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C=C4C(CCCC4)=C2C5=C(O1)C(CC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=CC7=C5CCCC7,-42.41015244,103.0499344,3,0,8.499752592,-0.222698089,4.361225341,4.138527251,1.963600419,0.509268582
bronsted_acid_cpa_42,O=P1(O)OC2=C(C3=CC(COC)=CC=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=CC(COC)=C6)=CC7=CC=CC=C75,-19.56450844,104.2756348,3,0,7.517312242,-0.038286438,3.77779934,3.739512902,1.85080724,0.540304781
bronsted_acid_cpa_43,O=P1(O)OC2=C(C3=CC(C)=C(OC(C)C)C(C)=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC(C)=C(OC(C)C)C(C)=C6)=CC7=CC=CC=C75,1.141674042,121.6862106,3,0,7.384466192,0.08849147,3.647987361,3.736478831,1.913558446,0.522586599
bronsted_acid_cpa_44,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C4=CC=C(C(C)(C)C)C=C4)C=C3C(C)C)C=C5C(C=CC=C5)=C2C6=C(O1)[C@@]([C@@]7=C(C(C)C)C=C(C8=CC=C(C(C)(C)C)C=C8)C=C7C(C)C)=CC9=CC=CC=C96,70.25579071,133.7007599,3,0,7.418507652,0.25325649,3.582625581,3.835882071,2.053520656,0.486968562
bronsted_acid_cpa_45,O=[P@]1(O)OC2=C(C3=C(Cl)C=C(Cl)C=C3Cl)C=C4C(CCCC4)=C2C5=C(O1)[C@@]([C@@]6=C(Cl)C=C(Cl)C=C6Cl)=CC7=C5CCCC7,-24.54870987,84.15487671,3,0,8.458527322,-0.152465469,4.305496395,4.153030927,2.002982269,0.499255543
bronsted_acid_cpa_46,O=P1(O)OC2=C(CC3=CC=C(OC)C=C3)C=C4C(CCCC4)=C2C5=C(O1)C(CC6=CC=C(OC)C=C6)=CC7=C5CCCC7,0.690236568,118.4195404,3,0,7.75728957,-0.677999217,4.217644394,3.539645176,1.485318202,0.67325641
bronsted_acid_cpa_47,O=[P@]1(O)OC2=C(C3=C(C=CC=C4)C4=C(C5=CC(C=CC=C6)=C6C=C5)C7=C3C=CC=C7)C=C8C(C=CC=C8)=C2C9=C(O1)[C@@]([C@@]%10=C(C=CC=C%11)C%11=C(C%12=CC=C(C=CC=C%13)C%13=C%12)C%14=C%10C=CC=C%14)=CC%15=CC=CC=C%159,28.12796021,138.4288177,3,0,6.665704299,0.574650324,3.045526987,3.620177312,2.151628244,0.464764303
bronsted_acid_cpa_48,O=P1(O)OC2=C(C3=CC(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C9=CC(C(F)(F)F)=CC(C(F)(F)F)=C9)=CC(C%10=CC(C(F)(F)F)=CC(C(F)(F)F)=C%10)=C8)=CC%11=CC=CC=C%117,25.935606,141.4416656,3,0,8.320293415,0.916452707,3.701920354,4.618373061,2.880852057,0.347119526
bronsted_acid_cpa_49,O=P1(O)OC2=C(C3=CC=C(S(F)(F)(F)(F)F)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(S(F)(F)(F)(F)F)C=C6)=CC7=CC=CC=C75,-60.03305817,85.29511261,3,0,8.158086266,0.618705579,3.769690343,4.388395922,2.5543237,0.391493059
bronsted_acid_cpa_5,O=P1(O)OC2=C([Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C=C6C(C=CC=C6)=C2C7=C(O1)C([Si](C8=CC=CC=C8)(C9=CC=CC=C9)C%10=CC=CC=C%10)=CC%11=CC=CC=C%117,25.87432289,136.1770782,3,0,7.588470051,0.039973545,3.774248253,3.814221798,1.927309354,0.518858064
bronsted_acid_cpa_50,O=P1(O)OC2=C(C3=C(C4=CC(C=CC=C5)=C5C=C4)C=CC=C3)C=C6C(CCCC6)=C2C7=C(O1)C(C8=CC=CC=C8C9=CC=C(C=CC=C%10)C%10=C9)=CC%11=C7CCCC%11,37.30759811,131.3312073,3,0,7.522781733,-0.387354265,3.955067999,3.567713734,1.609148224,0.621446791
bronsted_acid_cpa_51,O=P1(O)OC2=C(C3=C(OCC)C=CC(C)=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC(C)=CC=C6OCC)=CC7=CC=CC=C75,-16.82516098,105.5533981,3,0,7.526346427,0.017660198,3.754343114,3.772003312,1.894873291,0.527739773
bronsted_acid_cpa_52,O=[P@]1(O)OC2=C(C3=C(F)C=C(OC)C=C3F)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(F)C=C(OC)C=C6F)=CC7=CC=CC=C75,-53.31638336,86.40298462,3,0,7.746187319,0.121988702,3.812099309,3.93408801,2.0299902,0.492613216
bronsted_acid_cpa_53,O=[P@]1(O)OC2=C(C3=C(OC)C=CC=C3OC)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(OC)C=CC=C6OC)=CC7=CC=CC=C75,-19.87269974,104.4981766,3,0,7.343812362,-0.288821789,3.816317076,3.527495287,1.630265876,0.613396879
bronsted_acid_cpa_54,O=[P@]1(O)OC2=C(C3=C(C4CCCCC4)C=C(C5CCCCC5)C=C3C6CCCCC6)C=C7C(C=CC=C7)=C2C8=C(O1)[C@@]([C@@]9=C(C%10CCCCC%10)C=C(C%11CCCCC%11)C=C9C%12CCCCC%12)=CC%13=CC=CC=C%138,81.26937866,130.7401581,3,0,7.636960764,0.183432041,3.726764361,3.910196402,2.051328501,0.487488961
bronsted_acid_cpa_55,O=P1(O)OC2=C(C3=CC(C4=CC=C(OC)C=C4)=CC(C5=CC=C(OC)C=C5)=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C9=CC=C(OC)C=C9)=CC(C%10=CC=C(OC)C=C%10)=C8)=CC%11=CC=CC=C%117,25.90352058,138.9816284,3,0,7.321907186,0.05270848,3.634599353,3.687307833,1.870390342,0.534647756
bronsted_acid_cpa_56,O=P1(O)OC2=C(C3=C(OC(F)(F)F)C=CC=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=CC=C6OC(F)(F)F)=CC7=CC=CC=C75,-53.49225235,87.02294159,3,0,7.817127436,0.291815043,3.762656197,4.05447124,2.184459086,0.457779231
bronsted_acid_cpa_57,O=P1(O)OC2=C(C3=CC(C(C)(C)C)=CC(C(C)(C)C)=C3)C=C4C(CCCC4)=C2C5=C(O1)C(C6=CC(C(C)(C)C)=CC(C(C)(C)C)=C6)=CC7=C5CCCC7,65.45851135,132.7979584,3,0,7.610674552,-0.489641914,4.050158233,3.560516319,1.565034714,0.638963463
bronsted_acid_cpa_58,O=P1(O)OC2=C(C3=CC=C(C)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(C)C=C6)=CC7=CC=CC=C75,-49.88487244,84.28113556,3,0,7.585640065,0.048545136,3.768547465,3.8170926,1.933131539,0.517295373
bronsted_acid_cpa_59,O=P1(O)OC2=C(C3=CC=C(C(C)(C)C)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(C(C)(C)C)C=C6)=CC7=CC=CC=C75,0.306741059,119.9124146,3,0,7.564632865,0.050749259,3.756941803,3.807691062,1.929562924,0.51825208
bronsted_acid_cpa_6,O=P1(O)OC2=C(C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=CC7=CC=CC=C75,-52.52780914,92.93792725,3,0,8.350171531,0.821757038,3.764207246,4.585964285,2.793558782,0.357966335
bronsted_acid_cpa_60,O=P1(O)OC2=C(C3=CC=C(OC)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(OC)C=C6)=CC7=CC=CC=C75,-50.04148102,84.89645386,3,0,7.429310578,0.01205465,3.708627964,3.720682614,1.866388223,0.535794208
bronsted_acid_cpa_61,O=P1(O)OC2=C(C3=CC(COC)=CC=C3)C=C4C(CCCC4)=C2C5=C(O1)C(C6=CC=CC(COC)=C6)=CC7=C5CCCC7,0.448152035,118.172142,3,0,7.878516352,-0.504635394,4.191575873,3.686940479,1.621529767,0.616701599
bronsted_acid_cpa_62,O=P1(O)OC2=C([Si](C)(C3=CC=CC=C3)C4=CC=CC=C4)C=C5C(C=CC=C5)=C2C6=C(O1)C([Si](C)(C7=CC=CC=C7)C8=CC=CC=C8)=CC9=CC=CC=C96,-14.828969,112.4496841,3,0,7.589476872,-0.024952853,3.807214863,3.78226201,1.87873635,0.532272663
bronsted_acid_cpa_63,O=P1(O)OC2=C(C3=C(C=CC4=C5C(C=C6)=CC=C4)C5=C6C=C3)C=C7C(C=CC=C7)=C2C8=C(O1)C(C9=CC=C(C=C%10)C%11=C9C=CC%12=C%11C%10=CC=C%12)=CC%13=CC=CC=C%138,21.36205482,138.8305054,3,0,6.933410042,0.46564146,3.233884291,3.699525751,2.116107063,0.472565882
bronsted_acid_cpa_64,O=P1(O)OC2=C(CC3=C(C=CC=C4)C4=CC5=C3C=CC=C5)C=C6C(C=CC=C6)=C2C7=C(O1)C(CC8=C(C=CC=C9)C9=CC%10=C8C=CC=C%10)=CC%11=CC=CC=C%117,22.49207878,137.4694366,3,0,6.91896079,0.409994149,3.25448332,3.664477469,2.063060984,0.484716646
bronsted_acid_cpa_65,O=P1(O)OC2=C(C3=CC(C4=CC(C=CC=C5)=C5C=C4)=CC=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC=CC(C9=CC=C(C=CC=C%10)C%10=C9)=C8)=CC%11=CC=CC=C%117,21.75473595,139.7365723,3,0,7.583272673,0.131975285,3.725648694,3.857623979,1.997137141,0.500716741
bronsted_acid_cpa_66,C1CC23CCC4=C2C(=C(C=C4)C5=CC=CC=C5C(F)(F)F)OP(=O)(OC6=C(C=CC1=C36)C7=CC=CC=C7C(F)(F)F)O,-48.56617355,78.24494171,3,0,8.375260441,-0.755007477,4.565133959,3.810126482,1.58999319,0.628933511
bronsted_acid_cpa_67,C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=C7C8CCC(C7=CC9=C6C1CCC9CC1)CC8)O)C1=C2C3CCC(C2=CC2=C1C1CCC2CC1)CC3,74.13800812,132.3936005,3,0,7.457855335,-0.495274673,3.976565004,3.481290331,1.523850655,0.656232287
bronsted_acid_cpa_68,O=P1(NC2=NC=CC=C2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,-48.66016769,96.14445496,3,0,8.203338822,0.701918037,3.750710393,4.45262843,2.642952649,0.378364705
bronsted_acid_cpa_69,S=P1(NC2=NC=CC=C2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,-48.95616531,95.70199585,3,0,8.116507248,0.580745677,3.767880785,4.348626463,2.509441406,0.398495059
bronsted_acid_cpa_7,O=P1(O)OC2=[C@]([C@]3=C(C=CC(CCCCCCCC)=C4)C4=CC(C5=CN(C6=CC=C(C=C7)C8=C6C=CC9=CC=CC7=C89)N=N5)=C3O1)C%10=CC=C(CCCCCCCC)C=C%10C=C2C%11=CN(C%12=C(C=CC%13=C%14C(C=C%15)=CC=C%13)C%14=C%15C=C%12)N=N%11,68.05488586,135.5321808,3,0,7.141305131,0.392034625,3.374635253,3.766669878,2.102123772,0.475709382
bronsted_acid_cpa_70,O=P1(N/C(N=C)=C/C(N(C)C)=C)OC2=[C@]([C@]3=C(C=CC=C4)C4=CC(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=C3O1)C6=CC=CC=C6C=C2C7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7,-47.45545578,98.00261688,3,0,7.435487565,0.617834814,3.408826376,4.02666119,2.378237926,0.420479376
bronsted_acid_cpa_71,O=P1(NC2=NC=CC=N2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,-50.12103271,95.06473541,3,0,8.13618109,0.668937822,3.733621634,4.402559456,2.595674075,0.385256381
bronsted_acid_cpa_72,O=P1(NC2=CC=NC=C2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,-48.14691544,96.56047058,3,0,8.294986814,0.790681621,3.752152597,4.542834217,2.750067088,0.363627493
bronsted_acid_cpa_73,O=P1(NC2=NC=CC(C(F)(F)F)=C2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,-49.71773911,95.85371399,3,0,8.220618061,0.809865657,3.705376202,4.515241859,2.751057913,0.363496528
bronsted_acid_cpa_74,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=C(OC)C=C3)C=C4C(C=CC=C4)=[C@@]2[C@@]5=C(O1)C(C6=CC=C(OC)C=C6)=CC7=CC=CC=C75,-50.33248138,85.5246582,3,0,7.492032852,0.272658218,3.609687317,3.882345535,2.087799514,0.478973193
bronsted_acid_cpa_75,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=CC=C3)C=C4C(CCCC4)=[C@@]2[C@@]5=C(O1)C(C6=CC=CC=C6)=CC7=C5CCCC7,-11.84898186,99.81479645,3,0,8.038628224,-0.247079503,4.142853864,3.895774361,1.831715331,0.54593636
bronsted_acid_cpa_76,O=S1(OC2=C(C3=C(C=CC=C4)C4=CC(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=C3OS(N1)(=O)=O)C6=CC=CC=C6C=C2C7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7)=O,-52.5312767,91.76521301,3,0,8.53550837,0.919201058,3.808153656,4.727354714,2.934214926,0.340806664
bronsted_acid_cpa_77,O=S(C1=[C@]([C@]2=C(C=CC=C3)C3=CC(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=C2S5(=O)=O)C6=CC=CC=C6C=C1C7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7)(N5)=O,-52.96134567,92.19710541,3,0,8.684708471,1.220159131,3.73227467,4.952433801,3.285744314,0.304345045
bronsted_acid_cpa_78,S=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=C(C(C)(C)C)C=C3)C=C4C(CCCC4)=[C@@]2[C@@]5=C(O1)C(C6=CC=C(C(C)(C)C)C=C6)=CC7=C5CCCC7,43.20993805,127.9903107,3,0,7.804120388,-0.425885606,4.115002997,3.689117391,1.653654582,0.60472121
bronsted_acid_cpa_79,S=P1(NS(=O)(C(F)(F)F)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,-83.10279846,10.82097054,3,0,7.925510439,0.150859996,3.887325221,4.038185217,2.097449907,0.476769432
bronsted_acid_cpa_8,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(CCCC4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)C)C=C6C(C)C)=CC7=C5CCCC7,67.23022461,131.9638672,3,0,7.709587987,-0.487220099,4.098404043,3.611183944,1.590942394,0.628558271
bronsted_acid_cpa_80,O=P1(NS(=O)(C(F)(F)F)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,-82.82236481,11.00810337,3,0,8.206114385,0.388415509,3.908849438,4.297264947,2.362138312,0.423345236
bronsted_acid_cpa_81,O=S(C1=[C@]([C@]2=C(C=CC=C3)C3=CC=C2S4(=O)=O)C5=CC=CC=C5C=C1)(N4)=O,-84.42236328,9.551094055,3,0,8.463670277,0.774790164,3.844440056,4.61923022,2.775083954,0.360349458
bronsted_acid_cpa_82,O=S(C(C=C1)=[C@]([C@]2=C(CCCC3)C3=CC=C2S4(=O)=O)C5=C1CCCC5)(N4)=O,-4.626089096,35.66369247,3,0,9.038048487,-0.064409381,4.551228934,4.486819553,2.211660849,0.452148891
bronsted_acid_cpa_83,CC1(C)O[C@@H]2[C@H](C(C3=CC=CC=C3)(C4=CC=CC=C4)OP(OC2(C5=CC=CC=C5)C6=CC=CC=C6)(NS(=O)(C(F)(F)F)=O)=O)O1,10.65511227,111.6479797,3,0,8.8492558,-0.811498341,4.830377071,4.01887873,1.671855634,0.598137769
bronsted_acid_cpa_84,O=P1(NP(C2=CC=C(C(F)(F)F)C=C2)(C3=CC=C(C(F)(F)F)C=C3)=O)OC4=CC=C5C(C=CC=C5)=[C@@]4[C@@]6=C(O1)C=CC7=CC=CC=C76,-52.97477341,84.10174561,3,0,8.126874791,0.351652909,3.887610941,4.23926385,2.311362719,0.432645206
bronsted_acid_cpa_85,O=P1(NP(C2=CC=CC=C2)(C3=CC=CC=C3)=O)OC4=CC=C5C(C=CC=C5)=[C@@]4[C@@]6=C(O1)C=CC7=CC=CC=C76,-52.80263138,80.45191956,3,0,7.924802942,0.132002497,3.896400223,4.028402719,2.082438602,0.480206235
bronsted_acid_cpa_86,O=P1(S)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,-83.51184845,7.44621563,3,0,7.885700162,0.072409533,3.906645315,3.979054847,2.026403244,0.493485195
bronsted_acid_cpa_87,O=P1(O)OC2=CC=CC=C2C3=C(O1)C=CC=C3,-11.50444412,-114.038208,3,0,8.632544219,-0.512009684,4.572276951,4.060267268,1.802796556,0.55469376
bronsted_acid_cpa_88,O=P1(NS(=O)(C2=CC=CC=C2)=O)OC3=CC=C4C(C=CC=C4)=[C@@]3[C@@]5=C(O1)C=CC6=CC=CC=C65,-70.15908051,28.93081856,3,0,8.04088677,0.21861638,3.911135195,4.129751575,2.180293856,0.458653772
bronsted_acid_cpa_89,O=P1(NC(C(F)(F)F)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,-82.20133972,11.17538738,3,0,8.114221491,0.259896072,3.927162709,4.187058781,2.23207727,0.448013164
bronsted_acid_cpa_9,O=P1(O)OC2=C(C3=C(C=CC=C4)C4=CC=C3)C=C5C(CCCC5)=C2C6=C(O1)C(C7=CC=CC8=C7C=CC=C8)=CC9=C6CCCC9,-1.679851413,119.5796127,3,0,7.575952807,-0.399762663,3.987857735,3.588095072,1.614203302,0.619500653
bronsted_acid_cpa_90,O=P1(NS(=O)(C)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,-74.82371521,9.979107857,3,0,8.039036395,0.229473728,3.904781334,4.134255061,2.188607178,0.456911597
bronsted_acid_cpa_91,O=P1(NC(C2=CC=CC=C2)=O)OC3=CC=C4C(C=CC=C4)=[C@@]3[C@@]5=C(O1)C=CC6=CC=CC=C65,-69.96465302,29.57618523,3,0,7.935551445,0.084899565,3.92532594,4.010225505,2.048480667,0.488166677
bronsted_acid_cpa_92,O=P1(NC(C)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,-74.93361664,10.20772457,3,0,7.928204367,0.084192069,3.922006149,4.006198218,2.046098801,0.488734952
bronsted_acid_cpa_93,C1CC23CCC4=C2C(=C(C=C4)C5=CC=CC=C5)OP(=O)(OC6=C(C=CC1=C36)C7=CC=CC=C7)NS(=O)(=O)C(F)(F)F,-48.18779373,76.84277344,3,0,8.157542038,-0.641535943,4.39953899,3.758003047,1.605007586,0.623050015
bronsted_acid_cpa_94,C1=CC=C(C=C1)C2=C3C4=C(C=C5C=CC6=CC=CC=C6C5=C4OP(=O)(OC3=C7C(=C2)C=CC8=CC=CC=C87)NS(=O)(=O)C(F)(F)F)C9=CC=CC=C9,-24.41691208,109.7303772,3,0,7.608905811,0.394129903,3.607387954,4.001517857,2.21935447,0.45058147
bronsted_acid_cpa_95,O=S(OC1=C(C2(C3=C(OS4(=O)=O)C(C5=CC=CC=C5)=CC=C3CC2)CC6)C6=CC=C1C7=CC=CC=C7)(N4)=O,-47.67158508,75.83039856,3,0,8.047444717,-0.417776609,4.232610663,3.814834054,1.719146884,0.581683863
bronsted_acid_cpa_96,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=CC=C3)C=C4C(OCO4)=[C@@]2[C@@]5=C(O1)C(C6=CC=CC=C6)=CC7=C5OCO7,-71.26969147,27.7855072,3,0,7.8767204,-0.226126726,4.051423563,3.825296837,1.80589559,0.553741869
bronsted_acid_cpa_97,C1=CC=C(C=C1)C2=C3C4=C(C=C5C=CC6=CC=CC=C6C5=C4S(=O)(=O)NS(=O)(=O)C3=C7C(=C2)C=CC8=CC=CC=C87)C9=CC=CC=C9,-24.65812492,109.2398987,3,0,7.159455134,1.938213528,2.610620803,4.548834331,3.963021697,0.252332709
bronsted_acid_cpa_98,O=S(C1=C(C(CC2)=CC=C1C3=CC=CC=C3)C42C5=C6C(C7=CC=CC=C7)=CC=C5CC4)(NS(=O)6=O)=O,-47.78051376,75.76068115,3,0,8.342824454,-0.192683916,4.267754185,4.075070269,1.945542899,0.513995348
bronsted_acid_cpa_99,O=P1(NS(C2=C(F)C(F)=C(F)C(F)=C2F)(=O)=O)OC3=C(C4=CC=CC=C4)C=C5C(C=CC=C5)=C3C6=C(O1)C(C7=CC=CC=C7)=CC8=CC=CC=C86,-52.17509842,88.7529068,3,0,7.852148507,0.313475316,3.769336595,4.082811912,2.211178636,0.452247495
bronsted_acid_diol_1,O=S(N[C@H](C1=CC=CC=C1)[C@H](NS(=O)(C(F)(F)F)=O)C2=CC=CC=C2)(C(F)(F)F)=O,-26.82777977,-36.43297577,1,0,9.290216521,-0.726843679,5.0085301,4.281686421,1.830161569,0.546399846
bronsted_acid_diol_10,OC1=C(C2=CC=CC=C2)C=C3C(C=CC=C3)=C1C4=C(O)C(C5=CC=CC=C5)=CC6=CC=CC=C64,-56.65891266,81.27046204,1,0,7.351540399,-0.169635861,3.76058813,3.590952269,1.714484244,0.583265786
bronsted_acid_diol_100,O=C(C(C(C1=CC=CC=C1)=C2)=[C@@]([C@@]3=C(CCCC4)C4=CC(C5=CC=CC=C5)=C3C(NS(=O)(C(F)(F)F)=O)=O)C6=C2CCCC6)NS(=O)(C(F)(F)F)=O,9.66118145,119.4459991,1,0,8.325953386,-0.07450481,4.200229098,4.125724288,2.026270532,0.493517516
bronsted_acid_diol_101,O=C(C1=C(C2=CC=CC=C2)C=C3C(C=CC=C3)=C1C4=C(C(O)=O)C(C5=CC=CC=C5)=CC6=CC=CC=C64)O,-51.04901886,82.24437714,1,0,8.151691587,0.300250577,3.925720505,4.225971082,2.27459285,0.43963912
bronsted_acid_diol_102,O=C(C1=C(C2=CC=CC=C2)C=C3C(CCCC3)=C1C4=C(C(O)=O)C(C5=CC=CC=C5)=CC6=C4CCCC6)O,0.605332315,115.3537674,1,0,8.286796183,-0.23399082,4.260393502,4.026402682,1.902631594,0.525587824
bronsted_acid_diol_103,O=C(C1=C(C(CC2)=CC=C1C3=CC=CC=C3)[C@@]42C5=C(C(NS(=O)(C(F)(F)F)=O)=O)C(C6=CC=CC=C6)=CC=C5CC4)NS(=O)(C(F)(F)F)=O,-28.94643974,100.1870728,1,0,8.283149856,-0.090532324,4.18684109,4.096308766,2.003867014,0.499035112
bronsted_acid_diol_104,O=C(C1=C(C(CC2)=CC=C1C3=CC=CC=C3)[C@@]42C5=C(C(O)=O)C(C6=CC=CC=C6)=CC=C5CC4)O,-25.18646812,85.15937805,1,0,8.010573272,-0.348088216,4.179330744,3.831242528,1.756072946,0.569452426
bronsted_acid_diol_105,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)OC(C(F)(F)F)=O,11.60614204,111.7310562,1,0,8.76949919,-1.297629984,5.033564587,3.735934603,1.386413854,0.721285349
bronsted_acid_diol_106,OC(C1=CC=CC(C)=C1)(C2=CC=CC(C)=C2)[C@@H]3OC(C)(C)O[C@H]3C(C4=CC=CC(C)=C4)(C5=CC=CC(C)=C5)O,35.08118057,117.9415207,1,0,8.327313956,-1.23920711,4.783260533,3.544053423,1.31294486,0.761646609
bronsted_acid_diol_107,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NS(=O)(C(F)(F)F)=O,13.6888628,111.9542847,1,0,8.350552491,-1.094660159,4.722606325,3.627946166,1.393509482,0.717612627
bronsted_acid_diol_108,CC1(C)O[C@@H]2[C@H](C(C3=CC=CC=C3)(C4=CC=CC=C4)NS(NC2(C5=CC=CC=C5)C6=CC=CC=C6)(=O)=O)O1,13.18512249,108.7468338,1,0,8.723076543,-1.264432077,4.99375431,3.729322233,1.392523886,0.718120536
bronsted_acid_diol_109,NC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)N[S@@](C(F)(F)F)=O,16.68374634,110.2581787,1,0,8.597577571,-1.263370833,4.930474202,3.667103369,1.363727561,0.733284292
bronsted_acid_diol_11,OC(C=C1)=C(C2=C(CCCC3)C3=CC=C2OC)C4=C1CCCC4,-4.406699181,34.05533218,1,0,7.50093098,-1.658725249,4.579828114,2.921102866,0.931567925,1.073459028
bronsted_acid_diol_110,CC1(C)O[C@@H](C(C2=CC=CC=C2)(C3=CC=CC=C3)N[S@](C(F)(F)F)=O)[C@@H](C(C4=CC=CC=C4)(C5=CC=CC=C5)NCNC(C)C)O1,62.48272324,120.58741,1,0,7.362098422,-1.168130936,4.265114679,3.096983743,1.124390436,0.889370781
bronsted_acid_diol_111,OC(C1=C(F)C(F)=C(F)C(F)=C1F)(C2=C(F)C(F)=C(F)C(F)=C2F)[C@@H]3OC(C)(C)O[C@H]3C(C4=C(F)C(F)=C(F)C(F)=C4F)(C5=C(F)C(F)=C(F)C(F)=C5F)O,-49.70583725,91.71634674,1,0,9.481267754,0.148084433,4.66659166,4.814676093,2.483729837,0.402620279
bronsted_acid_diol_112,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NS(=O)(C(F)(F)F)=O,16.27115631,111.9179153,1,0,8.415288409,-0.972861937,4.694075173,3.721213236,1.474990007,0.677970695
bronsted_acid_diol_113,NC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NS(=O)(C(F)(F)F)=O,18.65381813,112.3757935,1,0,8.398553399,-1.259316334,4.828934867,3.569618532,1.319356837,0.757945062
bronsted_acid_diol_114,CC1(C)O[C@@H](C(C2=CC=CC=C2)(C3=CC=CC=C3)NS(=O)(C(F)(F)F)=O)[C@@H](C(C4=CC=CC=C4)(C5=CC=CC=C5)SC)O1,17.38144112,112.2467804,1,0,8.130330639,-0.703605144,4.416967891,3.713362747,1.56091953,0.640648016
bronsted_acid_diol_115,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NC(C(F)(F)F)=O,16.42709541,112.544426,1,0,8.440731067,-1.146661142,4.793696105,3.647034962,1.387328663,0.720809731
bronsted_acid_diol_116,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NC(C(F)(F)F)=O,16.30625153,113.4981689,1,0,8.403560296,-1.064836466,4.734198381,3.669361915,1.422016547,0.703226698
bronsted_acid_diol_117,CC1(C)O[C@@H](C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(C(F)(F)F)=O)[C@@H](C(C4=CC=CC=C4)(C5=CC=CC=C5)NC(C(F)(F)F)=O)O1,19.95656586,113.0701141,1,0,8.869174544,-0.747551553,4.808363049,4.060811496,1.71474053,0.583178611
bronsted_acid_diol_118,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)O,15.19961834,111.4855728,1,0,8.357083227,-1.227560632,4.792321929,3.564761297,1.325821105,0.754249571
bronsted_acid_diol_119,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)OC,15.36946201,112.6886215,1,0,8.416295231,-1.384652038,4.900473635,3.515821596,1.261204775,0.792892653
bronsted_acid_diol_12,OC(C(Br)=C1)=C(C2=C(CCCC3)C3=CC(Br)=C2OC)C4=C1CCCC4,-4.796138763,34.59952927,1,0,8.108724788,-0.992426933,4.55057586,3.558148928,1.391079303,0.718866277
bronsted_acid_diol_120,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)OC(C)C,32.716465,116.2090225,1,0,8.079663014,-1.37069259,4.725177802,3.354485212,1.190703451,0.839839675
bronsted_acid_diol_121,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)OCC6=CC=CC=C6,33.96434402,118.1792068,1,0,8.12491557,-1.233438294,4.679176932,3.445738638,1.268718295,0.788197036
bronsted_acid_diol_122,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)N(C)C,32.7077446,116.2014618,1,0,7.57872837,-1.26837773,4.42355305,3.15517532,1.125241541,0.888698083
bronsted_acid_diol_123,O=S(N[C@H]1[C@H](NS(=O)(C(F)(F)F)=O)CCCC1)(C(F)(F)F)=O,49.74116516,-88.25632477,1,0,10.43023808,-1.834402041,6.132320062,4.297918021,1.506126485,0.663954861
bronsted_acid_diol_124,O=S(N[C@@H](C1=CC=CC=C1)[C@@H](NS(=O)(C(F)(F)F)=O)C2=CC=CC=C2)(C(F)(F)F)=O,-26.54747009,-36.42383575,1,0,9.239195148,-0.897948956,5.068572052,4.170623096,1.715877454,0.582792202
bronsted_acid_diol_125,OC1=CC=CC=C1,47.65990448,-131.8171539,1,0,8.498419233,-1.848960139,5.173689686,3.324729547,1.068273054,0.936090259
bronsted_acid_diol_126,CS(=O)(O)=O,52.77791977,-129.8563385,1,0,11.63306355,-2.414140896,7.023602224,4.609461328,1.512552466,0.661134091
bronsted_acid_diol_127,OC1=C(C2(O)C3=C(C=CC=C3)C4=C2C=CC=C4)C=C5C(C=CC=C5)=C1C6=C(O)C(C7(O)C8=C(C=CC=C8)C9=C7C=CC=C9)=CC%10=CC=CC=C%106,20.30047798,137.234375,1,0,7.41107894,-0.00155105,3.706314995,3.704763945,1.851606772,0.540071475
bronsted_acid_diol_128,OC1=C(C(C2=CC=CC=C2)(O)C3=CC=CC=C3)C=C4C(C=CC=C4)=C1C5=C(O)C(C(C6=CC=CC=C6)(O)C7=CC=CC=C7)=CC8=CC=CC=C85,22.80898094,134.7601318,1,0,7.746704336,-0.311162348,4.028933342,3.717770994,1.715320159,0.582981547
bronsted_acid_diol_129,OC1=C(C(C2=CC=CC=C2)(O)C3=CC=CC=C3)C=C4C(CCCC4)=C1C5=C(O)C(C(C6=CC=CC=C6)(O)C7=CC=CC=C7)=CC8=C5CCCC8,40.15090179,129.3572083,1,0,7.613014732,-0.922820174,4.267917453,3.345097279,1.310905837,0.762831297
bronsted_acid_diol_13,OC1=C(C2=C(C)C=C(C)C=C2C)C=C3C(CCCC3)=C1C4=C(O)[C@@]([C@@]5=C(C)C=C(C)C=C5C)=CC6=C4CCCC6,40.68686295,126.16185,1,0,7.417909002,-1.139477333,4.278693167,3.139215834,1.151598826,0.868357954
bronsted_acid_diol_130,OC1=C(C(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)(O)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C=C4C(C=CC=C4)=C1C5=C(O)C(C(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)(O)C7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7)=CC8=CC=CC=C85,26.05603981,141.6954651,1,0,8.236264615,0.533152941,3.851555837,4.384708778,2.495831799,0.400668026
bronsted_acid_diol_14,OC1=C(C2=CC(C)=CC(C)=C2)C=C3C(CCCC3)=C1C4=C(O)C(C5=CC(C)=CC(C)=C5)=CC6=C4CCCC6,1.218078613,119.2260208,1,0,7.194802741,-0.809838446,4.002320593,3.192482148,1.273254107,0.785389181
bronsted_acid_diol_15,OC1=C(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=C3C(CCCC3)=C1C4=C(O)C(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=CC6=C4CCCC6,-42.6730957,102.2281342,1,0,7.999988038,0.181336763,3.909325637,4.0906624,2.140205297,0.467244895
bronsted_acid_diol_16,OC(C1=CC(C)=CC(C)=C1)(C2=CC(C)=CC(C)=C2)C(C=C3)=[C@@]([C@@]4=C(CCCC5)C5=CC=C4C(C6=CC(C)=CC(C)=C6)(C7=CC(C)=CC(C)=C7)O)C8=C3CCCC8,74.83937836,135.4938812,1,0,7.479787723,-1.19602262,4.337905172,3.141882551,1.137810254,0.878881164
bronsted_acid_diol_17,OC(C1=CC(C)=C(F)C(C)=C1)(C2=CC(C)=C(F)C(C)=C2)C(C=C3)=[C@@]([C@@]4=C(CCCC5)C5=CC=C4C(C6=CC(C)=C(F)C(C)=C6)(C7=CC(C)=C(F)C(C)=C7)O)C8=C3CCCC8,75.00843048,135.7036133,1,0,7.66101564,-0.835961389,4.248488514,3.412527126,1.370527582,0.729646023
bronsted_acid_diol_18,O[C@@H](C(OC)=O)[C@@H](O)C(OC)=O,36.22422028,-112.2196808,1,0,10.15700842,-2.219688239,6.188348332,3.968660093,1.272574045,0.785808892
bronsted_acid_diol_19,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)O,10.13905334,109.7117615,1,0,8.430853329,-1.597771715,5.014312522,3.416540807,1.163943316,0.859148368
bronsted_acid_diol_2,FC(C(C(C(F)(S(N[C@H](C1=CC=CC=C1)[C@H](NS(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(=O)=O)C2=CC=CC=C2)(=O)=O)F)(F)F)(F)F)(F)F,-63.47319031,1.216194034,1,0,9.20226928,-0.700530256,4.951399768,4.250869512,1.824725578,0.548027611
bronsted_acid_diol_20,OC(C1=CC=CC2=C1C=CC=C2)(C3=CC=CC4=C3C=CC=C4)[C@@H]5OC(C)(C)O[C@H]5C(C6=CC=CC7=C6C=CC=C7)(C8=CC=CC9=C8C=CC=C9)O,35.89940262,130.1035614,1,0,7.545720943,-0.376415282,3.961068113,3.58465283,1.622003908,0.616521326
bronsted_acid_diol_21,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN([H])C4=CN=CC=C4)=CC5=CC=CC=C53,-68.31214142,31.15182877,1,0,7.584932569,-0.269909867,3.927421218,3.657511351,1.703075446,0.587173048
bronsted_acid_diol_22,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(CC)C4=CN=CC=C4)=CC5=CC=CC=C53,-44.87751007,59.69966125,1,0,7.092542304,-0.485560204,3.789051254,3.30349105,1.440077263,0.694407186
bronsted_acid_diol_23,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(C(C)(C)C)C4=CN=CC=C4)=CC5=CC=CC=C53,-16.88602257,86.66292572,1,0,7.050745595,-0.493124973,3.771935284,3.278810311,1.425077082,0.701716428
bronsted_acid_diol_24,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(CC4=CC=CC=C4)C5=CN=CC=C5)=CC6=CC=CC=C63,-20.30548286,97.40429688,1,0,7.402208024,-0.239841271,3.821024648,3.581183377,1.678198332,0.595877127
bronsted_acid_diol_25,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(C(C)C)C4=CN=CC=C4)=CC5=CC=CC=C53,-19.14118958,84.9161377,1,0,6.907858539,-0.354319626,3.631089083,3.276769456,1.47851207,0.676355655
bronsted_acid_diol_26,OC1=[C@@]([C@@]2=C(C)C(Cl)=C(C)C=C2O)C(C)=C(Cl)C(C)=C1,-37.75124359,-32.15190887,1,0,7.8588153,-0.995529032,4.427172166,3.431643134,1.329988326,0.751886299
bronsted_acid_diol_27,OC1=CC=C2C(C=CC=C2)=C1C3=C(O)C=CC4=C3CCCC4,-50.05869293,7.92032814,1,0,7.563734889,-0.454484786,4.009109837,3.554625051,1.575831016,0.634585809
bronsted_acid_diol_28,OC1=CC=C2C(C=CC(Br)=C2)=C1C3=C(O)C=CC4=CC(Br)=CC=C43,-82.45443726,5.854439735,1,0,7.646865713,0.006666793,3.82009946,3.826766253,1.91672234,0.521723976
bronsted_acid_diol_29,OC1=CC=C2C(C=CC=C2)=C1C3=C(O)C(Br)=CC4=C3CCCC4,-49.97748947,7.883841515,1,0,7.72811895,-0.302318643,4.015218797,3.712900154,1.716672023,0.582522454
bronsted_acid_diol_30,OC1=C(Br)C=C2C(C=CC=C2)=C1C3=C(O)C(Br)=CC4=CC=CC=C43,-83.27639771,5.736469746,1,0,7.710349907,0.030231864,3.840059021,3.870290885,1.950380379,0.512720498
bronsted_acid_diol_31,OC1=C(SC2=CC=CC=C2)C=C3C(C=CC=C3)=C1C4=C(O)C(SC5=CC=CC=C5)=CC6=CC=CC=C64,-57.17867279,80.37493896,1,0,7.441501285,0.054150684,3.6936753,3.747825984,1.901385269,0.525932338
bronsted_acid_diol_32,OC(C1=CC(CC)=C(F)C(CC)=C1)(C2=CC(CC)=C(F)C(CC)=C2)C(C=C3)=[C@@]([C@@]4=C(CCCC5)C5=CC=C4C(C6=CC(CC)=C(F)C(CC)=C6)(C7=CC(CC)=C(F)C(CC)=C7)O)C8=C3CCCC8,78.82715607,132.1296692,1,0,7.903305937,-1.003991778,4.453648857,3.44965708,1.335998229,0.748503986
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bronsted_acid_diol_93,OC([C@@H](O)C1=C2C(C=CC=C2)=CC=C1)=O,-11.2936039,-112.0033722,1,0,8.393083908,-0.154751226,4.273917567,4.119166341,1.985009196,0.503776004
bronsted_acid_diol_94,O=C(C1=CC2=CC=CC=C2C=C1)O,23.31557846,-143.1454163,1,0,8.577359502,0.084872353,4.246243574,4.331115928,2.208842339,0.452725838
bronsted_acid_diol_95,O=S(C1=[C@@]([C@@]2=C(C=CC=C3)C3=CC(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=C2S(=O)(O)=O)C5=CC=CC=C5C=C1C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)(O)=O,-51.97787476,91.58660126,1,0,8.791785326,1.140048773,3.825868277,4.965917049,3.222841242,0.310285219
bronsted_acid_diol_96,O[Si]1(O)C2=CC=C3C(C=CC=C3)=C2C4=C1C=CC5=CC=CC=C54,-80.86310577,4.745304108,1,0,7.208925457,0.273202446,3.467861506,3.741063952,2.017894813,0.49556597
bronsted_acid_diol_97,O[Si]1(O)CC2=[C@@]([C@@]3=C(C=CC=C4)C4=CC=C3C1)C5=CC=CC=C5C=C2,-71.75637817,16.7917347,1,0,7.538237808,-0.34563919,3.941938499,3.596299309,1.640483321,0.609576451
bronsted_acid_diol_98,O[Si](C)(C)C1=CC2=CC=C1CCC3=CC=C(CC2)C([Si](C)(C)O)=C3,8.765862465,44.63168335,1,0,7.816147826,-0.794518428,4.305333127,3.510814699,1.431459481,0.698587709
bronsted_acid_diol_99,O=C(C1=[C@@]([C@@]2=C(C=CC=C3)C3=CC(C4=CC=CC=C4)=C2C(NS(=O)(C(F)(F)F)=O)=O)C5=CC=CC=C5C=C1C6=CC=CC=C6)NS(=O)(C(F)(F)F)=O,-51.77284622,89.2269516,1,0,7.968477238,0.266562865,3.850957186,4.117520051,2.201267185,0.45428379
bronsted_base_1,O=C([C@H](CC1=CC=CC=C1)N2)N[C@@H](CC3=NC=CN3)C2=O,-16.06032181,-40.18078613,4,0,8.978890905,-1.433959093,5.206424999,3.772465906,1.366724673,0.731676262
bronsted_base_10,CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC,69.4594574,126.1738358,4,0,7.623654389,-0.134152197,3.878903293,3.744751096,1.807619282,0.553213838
bronsted_base_11,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC,68.30989838,126.5559769,4,0,7.612035122,-0.07273607,3.842385596,3.769649526,1.849145173,0.540790423
bronsted_base_12,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1,74.44610596,128.9952393,4,0,7.538945304,-0.069171376,3.80405834,3.734886964,1.833486685,0.545408924
bronsted_base_13,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1,73.31415558,129.2716064,4,0,7.477910136,-0.118396797,3.798153467,3.67975667,1.782525281,0.561001861
bronsted_base_14,CC(C)(C)[C@H]1CN2C[C@H](C(C)(C)C)NC2=N1,51.17506027,8.906032562,4,0,7.819957422,-2.474223665,5.147090544,2.672866878,0.694005408,1.440910961
bronsted_base_15,CN(C(N(C)C)=NC(C)(C)C)C,48.46314621,-13.52732086,4,0,7.673886632,-2.547612809,5.11074972,2.563136912,0.642730635,1.555861733
bronsted_base_16,C12=NCCCN1CCCCN2,42.1484375,-81.53089142,4,0,7.602239018,-2.8261759,5.214207459,2.388031559,0.546841948,1.828681951
bronsted_base_17,C12=NCCCN1CCCN2,39.76185989,-88.33274078,4,0,7.59021158,-2.523394663,5.056803122,2.533408458,0.634606318,1.575780089
bronsted_base_18,CC(N=C1C(N(C(C)C)C(C)C)=C1N(C(C)C)C(C)C)(C)C,53.41942215,84.52121735,4,0,5.912819312,-2.417487899,4.165153605,1.747665706,0.366653395,2.727371444
bronsted_base_19,CC(N=P(N(C)C)(N(C)C)N(C)C)(C)C,47.78144836,-10.74595165,4,0,7.196789173,-2.518197286,4.85749323,2.339295944,0.563284934,1.775300454
bronsted_base_2,O=C([C@H](CC1=CC=CC=C1)N2)N[C@@H](CCNC(N)=N)C2=O,24.91396904,-29.97245407,4,0,8.919134673,-1.617799305,5.268466989,3.650667684,1.264824717,0.790623385
bronsted_base_20,C1CCC(CC1)N(C2CCCCC2)C3=C(C3=N[C@@H](CC4=CC=CC=C4)CO)N(C5CCCCC5)C6CCCCC6,71.90518188,121.7381744,4,0,6.082264693,-2.130897444,4.106581069,1.975683624,0.475252493,2.104144669
bronsted_base_21,OC[C@@H](CC1=CC=CC=C1)/N=C2N([C@@H](C3=CC=CC=C3)[C@H](C4=CC=CC=C4)N\2C)C,7.347195625,66.98997498,4,0,7.722186865,-1.269058015,4.49562244,3.226564425,1.157872812,0.863652717
bronsted_base_22,C[C@@H](C1=CC=CC=C1)/N=C2C(N(C3CCCCC3)C4CCCCC4)=C\2N(C5CCCCC5)C6CCCCC6,72.28552246,121.7001266,4,0,6.503361093,-1.94390071,4.223630901,2.279730191,0.615249043,1.625358073
bronsted_base_23,CC(C)N(C1=C(C1=N[C@@H](CC2=CC=CC=C2)CO)N(C(C)C)C(C)C)C(C)C,52.08829498,85.26112366,4,0,6.141667177,-2.229919725,4.185793451,1.955873726,0.456955423,2.188397271
bronsted_base_24,C[C@@H](C1=CC=CC=C1)N/C(N(CC)CC)=N/C(C2=CC=CC=C2)C3=CC=CC=C3,7.804524422,68.35413361,4,0,7.719220823,-1.69551506,4.707367942,3.011852881,0.963516969,1.037864441
bronsted_base_25,C[C@@H](C1=CC=CC=C1)N/C(N2CCCC2)=N/C(C3=CC=CC=C3)C4=CC=CC=C4,7.099947929,66.15254974,4,0,7.527053923,-1.729366041,4.628209982,2.898843941,0.907834371,1.101522516
bronsted_base_26,CCN(/C(NC1=CC=CC=C1)=N\C(C2=CC=CC=C2)C3=CC=CC=C3)CC,1.414025307,56.77286911,4,0,7.397663721,-1.586941578,4.49230265,2.905361071,0.939509603,1.064385076
bronsted_base_27,CCN(/C(NC1CCCCC1)=N\C(C2=CC=CC=C2)C3=CC=CC=C3)CC,47.48613739,77.63372803,4,0,7.538373865,-1.711052769,4.624713317,2.913660548,0.917831788,1.08952426
bronsted_base_28,OC[C@H](CC1=CC=CC=C1)/N=C2N(C)[C@H](C3=CC(C)=CC(C)=C3)[C@@H](C4=CC(C)=CC(C)=C4)N/2C,26.36052895,89.55311584,4,0,7.483787799,-1.433850248,4.458819023,3.024968776,1.026105348,0.974558803
bronsted_base_29,OC[C@@H](C1=CC=CC=C1)/N=C2N(C)[C@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)N/2C,0.805769444,57.28868866,4,0,7.581095761,-1.564546597,4.572821179,3.008274582,0.989511246,1.010599934
bronsted_base_3,C1([C@H]2N=C(N[C@H](C3=CC=CC=C3)C4)N4C2)=CC=CC=C1,-47.37515259,-21.89634132,4,0,7.974028363,-1.478368096,4.72619823,3.247830133,1.115949867,0.896097602
bronsted_base_31,OC[C@@H](CC1=CC=CC=C1)/N=C2N(C)[C@@H](C3=CC=CC=C3C)[C@H](C4=C(C)C=CC=C4)N\2C,28.82953644,89.71525574,4,0,7.695492483,-1.345059453,4.520275968,3.175216515,1.115197389,0.896702243
bronsted_base_32,OC[C@@H](CC1=CC=CC=C1)/N=C2N(CC3=CC=CC=C3)[C@@H](C4=CC=CC=C4)[C@H](C5=CC=CC=C5)N\2CC6=CC=CC=C6,26.92805672,121.9364624,4,0,7.542455575,-1.201138363,4.371796969,3.170658606,1.149764738,0.869743146
bronsted_base_33,C/N=C1NCC2=C(C3=C(C=CC=C4)C4=CC(C5=CC(C6=CC(C(C)(C)C)=CC(C(C)(C)C)=C6)=CC(C7=CC(C(C)(C)C)=CC(C(C)(C)C)=C7)=C5)=C3CN\1)C8=CC=CC=C8C=C2C9=CC(C%10=CC(C(C)(C)C)=CC(C(C)(C)C)=C%10)=CC(C%11=CC(C(C)(C)C)=CC(C(C)(C)C)=C%11)=C9,82.53162384,131.8222961,4,0,7.442508106,-0.307869768,3.875188937,3.567319169,1.641954271,0.60903036
bronsted_base_34,CC(C1=CC(C2=CC3=CC=CC=C3C(C4=C(C=CC=C5)C5=CC(C6=CC(C(C)(C)C)=CC(C(C)(C)C)=C6)=C4CN/7)=C2CNC7=N/C(C8=CC=CC=C8)C9=CC=CC=C9)=CC(C(C)(C)C)=C1)(C)C,77.29854584,131.4341431,4,0,7.234749075,-0.384224954,3.809487014,3.425262061,1.539895022,0.649394917
bronsted_base_35,C12=N[C@@H](CC3=CC=CC=C3)CN1C[C@H](CC4=CC=CC=C4)N2,-11.42548275,-8.371131897,4,0,7.804229233,-1.523294116,4.663761675,3.140467559,1.057358542,0.945752988
bronsted_base_36,[H]/C(C1=CC2=CC=C1CCC3=CC=C(CC2)C=C3C(OC)=O)=N\[C@@H]4O[C@H](COC(C(C)(C)C)=O)[C@H](OC(C(C)(C)C)=O)[C@H](OC(C(C)(C)C)=O)[C@H]4OC(C(C)(C)C)=O,66.75457001,128.3107452,4,0,7.845753828,-0.290182359,4.067968094,3.777785735,1.754151548,0.570076172
bronsted_base_37,NC(N1CC2=C(C3=CC=C(C4=CC(C(C)(C)C)=CC(C(C)(C)C)=C4)C=C3)C=C5C(C=CC=C5)=[C@@]2[C@@]6=C(C1)C(C7=CC=C(C8=CC(C(C)(C)C)=CC(C(C)(C)C)=C8)C=C7)=CC9=CC=CC=C96)=N,70.58282471,132.9022827,4,0,7.223973361,-0.103621007,3.663797184,3.560176177,1.72974291,0.578120595
bronsted_base_38,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(OC(C3=CC=C(Cl)C=C3)=O)C4=CC=NC5=CC=C(OC)C=C54,13.62104797,78.79795074,4,0,7.830705924,-0.196629569,4.013667747,3.817038178,1.815020745,0.55095789
bronsted_base_39,CC[C@]1([H])[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(OC(C3=CC=C(Cl)C=C3)=O)C4=CC=NC5=C4C=C(OC)C=C5,13.44341564,78.05154419,4,0,7.722322922,-0.310101103,4.016212013,3.70611091,1.709976718,0.584803284
bronsted_base_4,O=C(OC12CCN(C)CC2)C3=C1C(/N=N/C4=CC(C(C)(C)C)=CC(C(C)(C)C)=C4)=CC=C3,45.95858765,85.20309448,4,0,8.38845797,1.022305049,3.68307646,4.705381509,3.005722986,0.332698657
bronsted_base_40,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(OC3=CC(C)=C(C=CC=C4)C4=N3)C5=CC=NC6=CC=C(OC)C=C65,27.44930458,92.35690308,4,0,7.710594809,-0.319625093,4.015109951,3.695484858,1.700651851,0.588009827
bronsted_base_41,CC[C@]1([H])[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(OC3=CC(C)=C(C=CC=C4)C4=N3)C5=CC=NC6=C5C=C(OC)C=C6,23.54610062,88.56726837,4,0,7.641096896,-0.43336874,4.037232818,3.603864078,1.608507222,0.621694442
bronsted_base_42,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(OC3=CC(C=CC=C4)=C4C5=C3C=CC=C5)C6=CC=NC7=CC=C(OC)C=C76,27.66320038,102.4272308,4,0,7.375513642,-0.218698014,3.797105828,3.578407814,1.686152963,0.593066004
bronsted_base_43,CC[C@]1([H])[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(OC3=CC(C=CC=C4)=C4C5=C3C=CC=C5)C6=CC=NC7=C6C=C(OC)C=C7,27.13527298,102.5174484,4,0,7.313199538,-0.226970279,3.770084909,3.54311463,1.664904317,0.600635118
bronsted_base_44,[H][C@@]1(C=C)[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(O)C3=CC=NC4=C3C=C(OC)C=C4,28.3163414,41.49893951,4,0,7.81214775,-0.250208814,4.031178282,3.780969468,1.773145358,0.563969556
bronsted_base_45,[H][C@]([C@@]1([N@](C[C@]2([H])C=C)CC[C@H]2C1)[H])(O)C3=CC=NC4=CC=C(OC)C=C43,30.31629181,43.08845139,4,0,7.760663783,-0.374782598,4.067723191,3.692940592,1.676344429,0.596536119
bronsted_base_46,[H][C@@]1(C=C)[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(O)C3=CC=NC4=C3C=CC=C4,29.5890274,37.37670135,4,0,7.906734573,-0.284005371,4.095369972,3.811364601,1.773527205,0.563848131
bronsted_base_47,[H][C@]([C@@]1([N@](C[C@]2([H])C=C)CC[C@H]2C1)[H])(O)C3=CC=NC4=CC=CC=C43,30.48106766,39.74861526,4,0,8.096996675,-0.339244511,4.218120593,3.878876082,1.783457742,0.560708547
bronsted_base_48,[H][C@@]1(CC)[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(O)C3=CC=NC4=C3C=C(OC)C=C4,37.72867584,50.89056015,4,0,7.806324511,-0.31529848,4.060811496,3.745513015,1.727347817,0.578922201
bronsted_base_49,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(O)C3=CC=NC4=CC=C(OC)C=C43,38.01169205,51.02640152,4,0,7.802297224,-0.319625093,4.060961158,3.741336066,1.723433814,0.580236962
bronsted_base_5,O=C(OC12CCN(C(C)(C)C)CC2)C3=C1C(/N=N/C4=CC(C5=C(C)C=CC=C5C)=CC(C6=C(C)C=CC=C6C)=C4)=CC=C3,44.38129807,116.4314575,4,0,7.358642575,1.08339464,3.137623967,4.221018607,2.839250061,0.352205681
bronsted_base_50,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(O)C3=CC=NC4=CC=CC=C43,35.92672348,47.14413834,4,0,8.007580018,-0.278862417,4.143221217,3.8643588,1.802132707,0.554898092
bronsted_base_51,CC[C@@H]1[C@]2([H])C[C@@H](CO)[N@](C1)CC2,54.81245041,-9.7977314,4,0,8.11596302,-2.60832144,5.36214223,2.75382079,0.707136124,1.414154879
bronsted_base_52,CC[C@@H]1[C@@H]2C[C@H](CO)[N@](C1)CC2,54.78059006,-9.914194107,4,0,8.125595855,-2.588130582,5.356863219,2.768732637,0.715519522,1.397585908
bronsted_base_53,CC[C@@H]1[C@@H]2C[C@@H](CN)[N@](C1)CC2,54.13337708,-9.216292381,4,0,7.859169048,-2.654553607,5.256861327,2.602307721,0.644111101,1.552527194
bronsted_base_6,O=C(OC12CCN(C(C)(C)C)CC2)C3=C1C(/N=N/C4=CC(C(C)(C)C)=CC(C(C)(C)C)=C4)=CC=C3,56.45563507,104.7867203,4,0,7.457474376,0.869295352,3.294089512,4.163384864,2.631041668,0.380077599
bronsted_base_7,OC[C@H](CC1=CC=CC=C1)/N=C2N([C@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)N\2C)C,7.333229542,67.3571167,4,0,7.722186865,-1.389822204,4.556004535,3.166182331,1.100164681,0.908954829
bronsted_base_8,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O,73.33017731,130.6377106,4,0,7.412167396,0.758408902,3.326879247,4.085288149,2.508293512,0.398677426
bronsted_base_9,CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O,69.27515411,129.5363922,4,0,7.606620054,0.824206064,3.391206995,4.215413059,2.619967947,0.381684059
carbene_1,O=C(OC)[C@H](CC1=CS[C]N1CC2=CC=CC=C2)NS(=O)(C(F)(F)F)=O,-25.71734619,-35.32012177,7,0,8.816193951,-1.170471117,4.993332534,3.822861417,1.463378347,0.683350278
carbene_10,FC1=C(F)C(F)=C(F)C(F)=C1N2[C]N3C(CO[C@H]4[C@@H]3C5=CC=CC=C5C4)=N2,-70.71253204,-67.08355713,7,0,9.221072356,-0.823172031,5.022122194,4.198950163,1.7553518,0.569686373
carbene_100,C12=NN(C3=CC=CC=C3)[C]N1[C@H]4[C@H](CC5=C4C=CC=C5)OC2,-47.14305878,-27.80430603,7,0,8.193597141,-1.270935602,4.732266372,3.46133077,1.265863939,0.789974317
carbene_101,CC(C=C(C)C=C1C)=C1N2[C]N3C(CO[C@@H]4[C@H]3C5=C(C=CC=C5)C4)=N2,-50.32628632,21.98281097,7,0,8.315449786,-1.493742537,4.904596161,3.410853625,1.186022464,0.84315435
carbene_102,CC(C=C(C)C=C1C)=C1N2C(C3=CC=CC=C3)=NN(C4=CC=CC=C4)[C]2,-51.13105392,23.60490227,7,0,7.918680377,-0.657073652,4.287877015,3.630803363,1.537209791,0.650529294
carbene_103,CC(C=C(C)C=C1C)=C1N2C(C3=CC=CC=C3)=NN(C4=C(C)C=C(C)C=C4C)[C]2,-45.21603394,54.40566635,7,0,8.131364672,-0.813511985,4.472438328,3.658926344,1.496693862,0.668139307
carbene_11,C[C@H]1C2=C(N(C3=CC=CC=C3C(C)(C)C)[C]S2)[C@H](C(C)C)CC1,38.52556229,72.9701767,7,0,8.186331698,-1.388869805,4.787600751,3.398730946,1.206384225,0.828923306
carbene_12,O=C(C1CCCCC1)OC(C2=CC=CC=C2)CN3[C]SC=C3C,26.26693535,35.49417114,7,0,8.49311301,-1.427918163,4.960515586,3.532597424,1.25785761,0.795002544
carbene_13,CC1=CS[C]N1[C@H](C)C2=CC=C(C=CC=C3)C3=C2,-23.03435326,-40.82401276,7,0,8.003770422,-0.545506916,4.274638669,3.729131753,1.626619781,0.614771818
carbene_14,CC1=CS[C]N1[C@H]2[C@@H](C(C)C)CC[C@H](C)C2,54.19662857,11.08774376,7,0,8.074846596,-1.957016605,5.0159316,3.058914996,0.932724137,1.07212836
carbene_15,[C@H]1(N2C=CS[C]2)CCCC[C@@H]1N3[C]SC=C3,12.99987888,-65.99220276,7,0,8.537766916,-1.78789776,5.162832338,3.374934578,1.103094451,0.906540686
carbene_16,C1C2CC3CC1CC(C2)(C3)N4[C]N(C=C4)C56CC7CC(C5)CC(C7)C6,58.33176041,88.38350677,7,0,7.742649837,-2.531939043,5.13729444,2.605355397,0.660647041,1.513667567
carbene_17,CC(C=C1)=CC=C1N2C=CN(C3=CC=C(C)C=C3)[C]2,-32.17619705,-48.65977478,7,0,7.918081727,-1.355944012,4.637012869,3.281068857,1.160813346,0.861464941
carbene_18,ClC(C=C1)=CC=C1N2C=CN(C3=CC=C(Cl)C=C3)[C]2,-54.71660233,-124.1508255,7,0,8.322606384,-0.800096765,4.561351574,3.76125481,1.55075064,0.644849001
carbene_19,CC(C=C1C)=CC(C)=C1N2C=CN(C3=C(C)C=C(C)C=C3C)[C]2,-3.589627743,14.75055313,7,0,8.272646256,-1.669936345,4.9712913,3.301354955,1.096188483,0.912251876
carbene_2,C[C@@H](C1=CC=CC2=C1C=CC=C2)NC([C@@H](NC([C@H](OCC3=CC=CC=C3)NC(OC(C)(C)C)=O)=O)CC4=CS[C]N4CC)=O,36.49032593,108.4825745,7,0,7.907033899,-0.592582636,4.249808267,3.657225631,1.573635618,0.635471127
carbene_20,N1(C2CCCCC2)C=CN(C3CCCCC3)[C]1,47.58830261,6.493139744,7,0,8.059417733,-2.824053411,5.441735572,2.617682161,0.629602432,1.588303904
carbene_21,CC(C)C1=C(C(C(C)C)=CC(C(C)C)=C1)N2CCN(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)[C]2,59.28619003,113.7449188,7,0,7.763248866,-1.668793466,4.716021166,3.0472277,0.984473598,1.015771273
carbene_22,CN1[C]N(C)C=C1,45.87057114,-124.8074112,7,0,8.30053794,-3.201611572,5.751074756,2.549463184,0.565091118,1.769626116
carbene_23,CC(C)(C)N1C=CN(C(C)(C)C)[C]1,47.49495697,-18.33464432,7,0,7.855930891,-2.832570579,5.344250735,2.511680156,0.590217181,1.69429158
carbene_24,C[C@@H](C(C)(C)C)N1C=NN(C2=CC=CC=C2)[C]1,37.52688217,-22.56962204,7,0,8.173351861,-1.44595932,4.80965559,3.36369627,1.176222745,0.850179105
carbene_25,C[Si](C(C)(C)C)(C)OC[C@H]1CCC2=CS[C]N21,37.01580429,-10.47558594,7,0,8.469248613,-1.795054358,5.132151486,3.337097128,1.084946272,0.921704628
carbene_26,C[Si](C)(C(C)(C)C)OC[C@H]1COCC2=CS[C]N21,37.1268692,-10.38869286,7,0,8.684000974,-1.652929221,5.168465098,3.515535877,1.195615358,0.83638939
carbene_27,N12C(COC[C@@H]2CC3=CC=CC=C3)=NN(C4=CC=CC=C4)[C]1,-48.11676025,-20.64447021,7,0,8.177460782,-1.301194677,4.73932773,3.438133052,1.247092368,0.801865223
carbene_28,C1(C2=CC=CC=C2)=NN(C3=CC=CC=C3)[C]N1C4=CC=CC=C4,-57.16057205,-24.72684669,7,0,7.980042082,-0.63661068,4.308326381,3.671715701,1.564586222,0.639146623
carbene_29,CC1=CC=CC(CN2C(C)=C(CCO)S[C]2)=[C@@]1[C@@]3=C(C)C=CC=C3CN4C(C)=C(CCO)S[C]4,30.13067627,89.43806458,7,0,8.349001441,-1.019692755,4.684347098,3.664654343,1.433464598,0.697610532
carbene_3,C[C@H](C1=CC=CC=C1)N2[C]N([C@H](C)C3=CC=CC=C3)C=C2,-16.63195801,-1.52979362,7,0,8.183964306,-1.642371198,4.913167752,3.270796554,1.088718179,0.918511346
carbene_30,CCCCN1[C]SC(C)=C1C,44.76016235,-81.50991058,7,0,8.24121709,-2.009126434,5.125171762,3.116045328,0.947259813,1.055676581
carbene_31,CCCCN1[C]SC=C1,45.50780487,-104.8042374,7,0,8.558556425,-1.944717052,5.251636739,3.306919686,1.041172339,0.960455789
carbene_32,CCN1[C]N(C)C=C1,46.55979538,-113.2126541,7,0,8.266333211,-2.996546469,5.63143984,2.634893371,0.616419892,1.622270814
carbene_33,CCN1[C]SC2=CC=CC=C21,29.76562881,-122.7380524,7,0,8.713198805,-0.947990718,4.830594762,3.882604044,1.560326927,0.64089133
carbene_34,CC1=C(CCO)S[C]N1CC2=CC=CC=C2,9.826357841,-64.13687897,7,0,8.55360395,-1.374393341,4.963998645,3.589605305,1.297871652,0.770492212
carbene_35,CC1=C(CCO)S[C]N1C,46.10704422,-103.9797897,7,0,8.531671563,-1.834728578,5.18320007,3.348471493,1.081596425,0.924559269
carbene_36,CC1=C(CCO)S[C]N1CC,43.40400314,-94.79173279,7,0,8.46821458,-1.790700534,5.129457557,3.338757023,1.086596227,0.920305054
carbene_37,C12=NN(C3=CC=CC=C3)[C]N1[C@@H]4[C@@H](CC5=CC=CC=C54)OC2,-46.77353668,-27.69051361,7,0,8.138820595,-1.14252501,4.640672803,3.498147793,1.318455157,0.758463414
carbene_38,C[C@@H](C1=CC=CC=C1)N2[C]SC(C)=C2C,9.216662407,-64.32608032,7,0,8.201869407,-1.533852139,4.867860773,3.334008634,1.141734952,0.875860022
carbene_39,CC1=CS[C]N1CC2=CC=CC=C2,7.154186249,-83.45292664,7,0,8.501875081,-1.455320041,4.978597561,3.52327752,1.246684867,0.802127327
carbene_4,CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1CCC2=NN(C3=CC=CC=C3)[C]N21,49.57182693,58.65494919,7,0,8.035771027,-1.40802663,4.721898829,3.313872199,1.162853054,0.859953884
carbene_40,C[C@H](C1=C(C)C=C(C)C=C1C)N2[C]N([C@H](C)C3=C(C)C=C(C)C=C3C)C=C2,10.3701086,62.86858749,7,0,8.122847504,-1.711542574,4.917195039,3.205652465,1.04492578,0.957005769
carbene_41,C[C@@H](C1=CC=CC2=C1C=CC=C2)NC([C@@H](NC([C@H]([C@H](OCC3=CC=CC=C3)C)NC(OC(C)(C)C)=O)=O)CC4=CS[C]N4CC)=O,50.54131699,107.0201492,7,0,7.815739655,-0.70839435,4.262067003,3.553672652,1.481509947,0.674987031
carbene_42,CN1[C]N(C)C2=CC=CC=C21,28.403265,-124.0360718,7,0,8.290714625,-1.433605345,4.862159985,3.42855464,1.208823543,0.827250599
carbene_43,COC(C=C1)=CC=C1N2[C]N3C(CO[C@H]4[C@@H]3C5=CC=CC=C5C4)=N2,-49.86185837,-19.30967522,7,0,7.513176109,-1.198634915,4.355905512,3.157270597,1.144234832,0.873946477
carbene_44,CC1(C)N2[C]N3C(OC[C@@H]3C4=CC=CC=C4)=C2OC1,-15.33507252,-35.80674744,7,0,7.270123894,-1.65194961,4.461036752,2.809087142,0.884432365,1.130668709
carbene_45,CC1=CC(C)=CC(C)=C1N2[C]N3C(CCC3)=N2,-18.80559349,-50.14525223,7,0,8.185542567,-1.798156457,4.991849512,3.193693055,1.021632894,0.978825178
carbene_46,C12=NN(C3=CC=CC=C3)[C]N1CCC2,-2.929575443,-123.887764,7,0,8.019852359,-1.4303944,4.725123379,3.29472898,1.148672551,0.87057012
carbene_47,CC1=CC(C)=CC(C)=C1N2[C]N3C(CO[C@H]4[C@@H]3C5=CC=CC=C5C4)=N2,-50.12584305,22.20471954,7,0,8.284673694,-1.218907407,4.75179055,3.532883144,1.313322123,0.761427819
carbene_48,CC(C=C1C)=CC(C)=C1N2CCN(C3=C(C)C=C(C)C=C3C)[C]2,2.53269577,13.63990784,7,0,7.61764067,-1.741692804,4.679666737,2.937973933,0.922254865,1.08429897
carbene_49,C[C@H](C1CCCCC1)N2C=CN([C@H](C)C3CCCCC3)[C]2,51.89526367,73.15158081,7,0,7.96793301,-2.696649641,5.332291325,2.635641684,0.651371677,1.535221802
carbene_5,C12=NN(C3=CC=CC=C3)[C]N1[C@@H](CC4=CC=CC=C4)CC2,-47.77280426,-21.28184509,7,0,8.004287439,-1.327616946,4.665952192,3.338335246,1.194234505,0.837356479
carbene_50,C[C@H](C1=CC=C(C=CC=C2)C2=C1)N3C=CN([C@H](C)C4=CC(C=CC=C5)=C5C=C4)[C]3,-44.86859131,50.31513596,7,0,8.003715999,-0.684421108,4.344068553,3.659647446,1.541529474,0.648706377
carbene_51,C[C@H](C1=C(C=CC=C2)C2=CC3=C1C=CC=C3)N4C=CN([C@H](C)C5=C(C=CC=C6)C6=CC7=C5C=CC=C7)[C]4,-16.57753181,98.66003418,7,0,7.119345532,0.237147342,3.441099095,3.678246437,1.965868532,0.508681015
carbene_52,C[C@H](C1=CC=CC2=C1C=C3C(C=CC=C3)=C2)N4C=CN([C@H](C)C5=CC=CC6=C5C=C7C(C=CC=C7)=C6)[C]4,-16.4765377,98.76237488,7,0,7.072705194,0.2289295,3.421887847,3.650817347,1.947531289,0.513470569
carbene_53,C[C@H](C1=C(C=CC2=CC=CC(C=C3)=C24)C4=C3C=C1)N5C=CN([C@@H](C6=CC=C7C8=C6C=CC9=C8C(C=C7)=CC=C9)C)[C]5,-16.03203392,99.78490448,7,0,7.00824139,0.222480398,3.392880496,3.615360894,1.926214968,0.519152855
carbene_54,CC(C=C1C)=CC(C)=C1N2C(C3=CC=CC=C3)=C(C4=CC=CC=C4)N(C5=C(C)C=C(C)C=C5C)[C]2,-1.965993881,98.58905029,7,0,7.322941219,-0.73971467,4.031327945,3.291613274,1.343815003,0.744150049
carbene_55,C[C@H](C1=CC=CC=C1)N2C(C3=CC=CC=C3)=C(C4=CC=CC=C4)N([C@@H](C5=CC=CC=C5)C)[C]2,-18.91232109,91.71058655,7,0,7.386262145,-0.91650713,4.151384637,3.234877507,1.260354484,0.793427573
carbene_56,CC(C)C1=C(C(C(C)C)=CC(C(C)C)=C1)N2C(C)=C(C)N(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)[C]2,59.78468704,114.3799286,7,0,7.85805338,-1.614180189,4.736116785,3.121936596,1.028953524,0.971861194
carbene_57,C[C@H](C1=C(C=CC=C2)C2=CC=C1)N3C=CN([C@H](C)C4=C(C=CC=C5)C5=CC=C4)[C]3,-43.8200264,51.12680817,7,0,7.90355084,-0.610324468,4.256937654,3.646613186,1.561895993,0.640247497
carbene_58,CC(C=CC=C1)=C1N2[C]N(CCCS(=O)(O)=O)[C@H](C3=CC=CC=C3)[C@H]2C4=CC=CC=C4,-19.37717438,67.68850708,7,0,7.587381595,-0.929296487,4.258339041,3.329042554,1.301273128,0.768478176
carbene_59,CC1=CC(C)=CC(C)=C1CN2[C]N(C[C@H]3CCCN3S(=O)(O)=O)CC2,38.61585999,30.18470573,7,0,7.805997974,-1.600520066,4.70325902,3.102738954,1.023438107,0.977098657
carbene_6,C12=NN(C3=CC=CC=C3)[C]N1[C@@H]4[C@@H](CCC5=CC=CC=C54)C2,-50.69456863,-16.82496452,7,0,7.983824467,-1.23803702,4.610930743,3.372893723,1.233635105,0.81061247
carbene_60,COC(C=C1)=CC=C1N2[C]N3[C@H]4[C@H](CC5=C4C=CC=C5)OCC3=N2,-50.10064316,-19.51572418,7,0,7.553122443,-1.413060739,4.483091591,3.070030852,1.051181896,0.951310143
carbene_61,CN1C(C2=C(C)SC(C3=CC=CC=C3)=C2)=C(C4=C(C)SC(C5=CC=CC=C5)=C4)N(C)[C]1,-46.89095306,50.49931335,7,0,7.184054239,-0.444198877,3.814126558,3.369927681,1.488730434,0.671713278
carbene_62,CC1=CC(C)=CC(C)=C1N2[C]N3[C@H](C4=CC=CC=C4)[C@H](C5=CC=CC=C5)OCC3=N2,-43.77436447,54.50901413,7,0,8.294360952,-1.270935602,4.782648277,3.511712675,1.289257039,0.77564052
carbene_65,CC1=CC(=C(C(=C1)C)N2[C]N3[C@@H]4[C@H]5CC[C@@]([C@@H]4OCC3=N2)(C5(C)C)C)C,39.37641907,69.44390106,7,0,8.287258777,-1.74063156,5.013945168,3.273313609,1.068478176,0.935910552
carbene_66,OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]3CCC4=NN(C5=CC=CC=C5)[C]N43,-38.97260666,71.22566223,7,0,8.391913817,0.145336082,4.123288868,4.26862495,2.209541891,0.452582503
carbene_67,CC(C=C1C)=CC(C)=C1N2C(Cl)=C(Cl)N(C3=C(C)C=C(C)C=C3C)[C]2,-4.356141567,14.60518456,7,0,8.292510577,-1.442149724,4.867330151,3.425180426,1.205163877,0.829762673
carbene_68,CC(C)C(C=CC=C1C(C)C)=C1N2C(C)=C(C)S[C]2,31.42634201,25.93210793,7,0,8.612380572,-1.548573506,5.080477039,3.531903533,1.227674338,0.814548264
carbene_69,CC1=NN(C2=CC=CC=C2)[C]O1,28.20954323,-131.9990082,7,0,8.635455838,-1.198308378,4.916882108,3.71857373,1.406154376,0.711159469
carbene_7,CC(O[C@H]1C2=CC=CC=C2)(C)OC[C@@H]1N3C=NN(C4=CC=CC=C4)[C]3,-25.07944107,16.56750298,7,0,8.124480188,-1.50781083,4.816145509,3.308334679,1.136290248,0.880056836
carbene_70,CC1=CC(C)=CC(C)=C1CN2C(C)=C(CCO)S[C]2,33.19474411,-6.110077858,7,0,8.361056091,-1.377114481,4.869085286,3.491970805,1.252171546,0.79861262
carbene_71,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3CCC4=NN(C5=CC=CC=C5)[C]N43,-46.00722122,26.90912056,7,0,7.860529618,-1.30688186,4.583705739,3.276823879,1.17127662,0.853769283
carbene_72,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3CCC4=NN(CC5=CC=CC=C5)[C]N43,-37.87907791,55.85832596,7,0,8.195692419,-1.343780517,4.769736468,3.425955951,1.230379735,0.81275721
carbene_73,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3CCC4=NN(C5=C(F)C(F)=C(F)C(F)=C5F)[C]N43,-45.07790756,17.00420952,7,0,8.667374809,-0.884642581,4.776008695,3.891366114,1.585291317,0.630798888
carbene_74,OC(C1=CC=C(C=CC=C2)C2=C1)(C3=CC=C(C=CC=C4)C4=C3)[C@@H]5CCC6=NN(C7=CC=CC=C7)[C]N65,-22.0002327,90.08345795,7,0,7.806514991,-0.358047588,4.082281289,3.724233701,1.698794826,0.588652605
carbene_75,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3CCC4=NN(C5=C(C)C=C(C)C=C5C)[C]N43,-0.998097897,61.4817276,7,0,8.169732745,-1.296160569,4.732946657,3.436786088,1.247795451,0.801413404
carbene_76,OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]3CCC4=NN(C5=C(C)C=C(C)C=C5C)[C]N43,-37.66388702,74.46273041,7,0,8.279612374,0.236113309,4.021749532,4.257862841,2.253919076,0.443671652
carbene_77,OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]3CCC4=NN(C5=CC=C(OC)C=C5)[C]N43,-38.85475922,71.59588623,7,0,7.714730942,0.121743799,3.796493571,3.918237371,2.02194259,0.494573884
carbene_78,OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]3CCC4=NN(C5=CC=CC=C5C(C)C)[C]N43,-41.31432343,96.97042084,7,0,8.436458878,0.339788739,4.048335069,4.388123808,2.378216011,0.420483251
carbene_79,CC1=C(CCO)S[C]N1CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,-26.17989159,-40.24741364,7,0,8.9101277,-0.19412612,4.55212691,4.35800079,2.086076603,0.479368782
carbene_8,CC(C)(C)[C@H]1COC2=NN(C3=CC=CC=C3)[C]N21,29.96425056,-31.52409363,7,0,7.930245222,-1.414557366,4.672401294,3.257843928,1.135770067,0.8804599
carbene_80,O=C(C1=C(C=CC=C2)C2=CC=C1)N[C@@H]3C4=C(C=CC=C4)C[C@H]3N5C=NN(C6=CC=CC=C6)[C]5,-52.64587784,45.46413422,7,0,8.176889343,-0.144846277,4.16086781,4.016021533,1.93810879,0.515966908
carbene_81,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC[C@@H]2CCC3=NN(C4=CC=CC=C4)[C]N32,-61.27743912,-6.319019794,7,0,8.352838248,-0.297066843,4.324952546,4.027885703,1.875611705,0.533159394
carbene_82,N1(C2=CC=CC=C2)COC=N1,28.5702095,-131.6726685,7,0,7.267293908,-1.809938993,4.538616451,2.728677458,0.820258855,1.219127345
carbene_83,COC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,-16.11603928,-91.40763855,7,0,7.401500528,-1.656439491,4.52897001,2.872530518,0.910961163,1.097741638
carbene_84,CC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,-16.91576576,-91.6618042,7,0,7.766568657,-1.498504532,4.632536594,3.134032063,1.060127294,0.943282949
carbene_85,FC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,-2.378750801,-124.5048676,7,0,8.057512935,-1.402121756,4.729817346,3.327695589,1.170611582,0.854254319
carbene_86,ClC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,-1.829629302,-124.496254,7,0,8.03680506,-1.121055216,4.578930138,3.457874922,1.305643307,0.765905967
carbene_87,BrC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,-1.868261695,-123.9947815,7,0,8.032287968,-1.060700333,4.546494151,3.485793818,1.336277815,0.748347379
carbene_88,FC(C(F)=C1F)=C(F)C(F)=C1N2[C]N3C(CCC3)=N2,4.808289051,-147.8294067,7,0,9.249481057,-0.917894911,5.083687984,4.165793073,1.706815208,0.585886507
carbene_89,C12=NN(C3=CC=CC=C3)[C]N1[C@H](C(C4=CC=CC=C4)C5=CC=CC=C5)CC2,-46.6120224,26.14731407,7,0,7.941238627,-1.271534252,4.60638644,3.334852187,1.207154378,0.828394461
carbene_90,C12=NN(C3=CC=CC=C3)[C]N1CCOC2,-3.819616318,-125.6684875,7,0,8.186522178,-1.359100534,4.772811356,3.413710822,1.220813133,0.819126181
carbene_91,COC(C=C1)=CC=C1N2[C]N3C(COCC3)=N2,-15.31238747,-91.22614288,7,0,7.544197104,-1.583240828,4.563718966,2.980478138,0.973246819,1.027488588
carbene_92,FC(C=C1)=CC=C1N2[C]N3C(COCC3)=N2,-3.316693544,-126.1518478,7,0,8.221461614,-1.323072642,4.772267128,3.449194486,1.246466541,0.802267824
carbene_93,ClC(C=C1)=CC=C1N2[C]N3C(COCC3)=N2,-3.095966339,-126.098999,7,0,8.18793717,-1.043557152,4.615747161,3.572190009,1.382283411,0.723440643
carbene_94,N#CC(C=C1)=CC=C1N2[C]N3C(COCC3)=N2,-4.021329403,-126.589592,7,0,8.635020456,-0.275243301,4.455131878,4.179888578,1.960825066,0.509989401
carbene_95,CC(C=C1C)=CC(C)=C1N2[C]N3C(COCC3)=N2,-18.65919304,-50.20882416,7,0,8.304075421,-1.72895787,5.016516646,3.287558776,1.077245773,0.928293269
carbene_96,C[C@@H](CC)[C@H]1COCC2=NN(C3=CC=CC=C3)[C]N21,26.7446785,-30.30007172,7,0,8.165787092,-1.329358475,4.747572784,3.418214308,1.230543437,0.812649087
carbene_97,CC(C)(C)[C@H]1COCC2=NN(C3=C(C)C=C(C)C=C3C)[C]N21,32.64476395,28.02710915,7,0,8.30151755,-1.728876235,5.015196893,3.286320657,1.076717793,0.928748467
carbene_98,CC(C)[C@H]1COCC2=NN(C3=C(C)C=C(C)C=C3C)[C]N21,8.372828484,15.05251598,7,0,8.294415375,-1.738509071,5.016462223,3.277953152,1.070971572,0.9337316
carbene_99,CC(C=C(C)C=C1C)=C1N2[C]N3C(COC[C@@H]3CC4=CC=CC=C4)=N2,-2.284466743,15.09523106,7,0,8.315476998,-1.57200252,4.943739759,3.371737239,1.149798792,0.869717386
enamine_iminium_1,O=C([C@H]1NCCC1)O,41.93137741,-113.1944275,8,0,9.95909992,-2.163251798,6.061175859,3.897924061,1.253371651,0.797847948
enamine_iminium_10,N[C@H]1CCC[C@H]1C(O)=O,45.26663589,-98.31252289,8,0,9.768048688,-2.07791685,5.922982769,3.845065919,1.248064742,0.801240486
enamine_iminium_100,N[C@@H](C1=CC=NC2=C1C=C(OC)C=C2)[C@H]3[N@@](CC4)C[C@H](CC)[C@@H]4C3,42.20580673,50.99028778,8,0,7.558210975,-0.353067902,3.955639438,3.602571536,1.640508681,0.609567027
enamine_iminium_101,O=C1CN[C@H](C2=C(C)C=CC=C2C)N1C,9.780913353,-57.82152176,8,0,8.696572641,-1.306065518,5.001319079,3.695253561,1.365129745,0.732531104
enamine_iminium_102,O=C(NC12C[C@H](C[C@@H]3C2)C[C@H](C3)C1)[C@H]4NC[C@H](OC(C)=O)C4,49.74802017,48.91468811,8,0,8.990619018,-2.366439314,5.678529166,3.312089852,0.965913784,1.035289088
enamine_iminium_103,O=C(NC1CCCCC1)[C@H]2N[C@H](C(NC3CCCCC3)=O)CC2,51.77384186,74.78514099,8,0,9.068089871,-1.892471166,5.480280519,3.587809352,1.174426738,0.851479251
enamine_iminium_104,CN1CCC[C@H]1CN2CCCC2,51.1591301,-13.40786457,8,0,7.832393031,-2.884979733,5.358686382,2.473706649,0.570963119,1.751426609
enamine_iminium_105,OC[C@H]1N(CCC1)C,44.81160736,-92.41455841,8,0,7.929320034,-2.854747869,5.392033952,2.537286083,0.59697516,1.675111573
enamine_iminium_106,CN1CC[C@@H](N(C)C)C1,47.73099136,-79.64793396,8,0,7.888802261,-2.795182117,5.341992189,2.546810072,0.607099497,1.647176459
enamine_iminium_107,C[C@@H](N1C(C2=CC=CC=C2)=N[C@@H](C(C)(C)C)C1)C3=CC4=CC=CC=C4C=C3,10.17521,65.92583466,8,0,7.528142379,-0.570595826,4.049369102,3.478773277,1.49429,0.669214142
enamine_iminium_108,C12=CC=CC=C1CC3[C@@H](CCN3)CN2,31.92433929,-33.15812683,8,0,8.350307588,-1.784877295,5.067592441,3.282715147,1.063248363,0.940514027
enamine_iminium_109,OC[C@@H](N)[C@H](O)C1=CC=C([N+]([O-])=O)C=C1,23.68525505,-89.99324036,8,0,9.580943108,0.301311821,4.639815643,4.941127465,2.631003309,0.38008314
enamine_iminium_11,O=C([C@H]1NC2=CC=CC=C2C1)O,25.76325989,-104.3108444,8,0,8.065757989,-1.267860714,4.666809351,3.398948638,1.237767709,0.807906033
enamine_iminium_12,O=C([C@H]1NCCCC1)O,44.79734421,-97.71753693,8,0,8.986047503,-2.36578624,5.675916872,3.310130631,0.965215404,1.036038169
enamine_iminium_13,O=C(N)[C@H]1NCCC1,43.11240768,-109.4531937,8,0,9.423770067,-2.485434762,5.954602415,3.469167653,1.010573281,0.989537343
enamine_iminium_14,O=C(NC1=NC(C)=CC=C1)[C@H]2NCCC2,31.80088806,-72.20289612,8,0,8.230468587,-1.395128427,4.812798507,3.41767008,1.213479929,0.824076259
enamine_iminium_15,O=C(NS(=O)(C1=CC=C(C)C=C1)=O)[C@H]2NCCC2,30.03799057,-61.51757813,8,0,9.299686088,-0.686870134,4.993278111,4.306407977,1.857011492,0.538499629
enamine_iminium_16,O=C(N[C@@H](C(OCC)=O)[C@@H](O)C(OCC)=O)[C@H]1NCCC1,15.60878086,-24.33459091,8,0,9.636726476,-1.99641871,5.816572593,3.820153883,1.254482382,0.797141525
enamine_iminium_17,[C@H]1(C2=NN=NN2)NCCC1,42.30944061,-108.4057465,8,0,9.835124786,-1.949206933,5.89216586,3.942958926,1.319287802,0.757984723
enamine_iminium_18,[C@H]1(CC2=NN=NN2)NCCC1,38.10881042,-95.37618256,8,0,9.394599448,-2.036528313,5.71556388,3.679035568,1.184074134,0.844541715
enamine_iminium_19,O=C(N(CCCCCCCCCC)CCCCCCCCCC)[C@H]1NCCC1,58.63816452,99.53738403,8,0,8.456785793,-2.466876588,5.46183119,2.994954602,0.821130566,1.217833121
enamine_iminium_2,[H]O[C@H]1CN[C@H](C(O)=O)C1,40.62705231,-112.9595718,8,0,9.751830694,-2.137101643,5.944466169,3.807364525,1.219287335,0.820151224
enamine_iminium_20,NC[C@H]1NCCC1,43.71848679,-106.2088776,8,0,8.695348128,-2.8786939,5.787021014,2.908327114,0.730804898,1.368354267
enamine_iminium_21,CCCCCCCCCCN(CCCCCCCCCC)C[C@H]1NCCC1,60.77048874,102.3261261,8,0,7.907142744,-2.561708313,5.234425529,2.672717215,0.682349694,1.465524216
enamine_iminium_22,CN(C)CCNC[C@H]1NCCC1,50.87383652,-15.98917484,8,0,8.378036004,-2.849223955,5.61362998,2.764406024,0.680659457,1.469163456
enamine_iminium_23,[C@H]1(CN2CCCC2)NCCC1,50.30278778,-17.23806763,8,0,8.069948544,-2.711561488,5.390755016,2.679193528,0.665776681,1.502005145
enamine_iminium_24,CC(C)(C)O[C@H]1CN[C@H](CN2CCCC2)C1,52.44645691,9.546599388,8,0,8.049703264,-2.42374652,5.236724892,2.812978372,0.755514896,1.323600641
enamine_iminium_25,[C@H]1(CN2CCCCC2)NCCC1,52.14323425,-12.18006992,8,0,7.818868966,-2.780542384,5.299705675,2.519163291,0.598729823,1.67020242
enamine_iminium_26,[C@H]1(CN2CCCCCC2)NCCC1,52.5920105,-6.590033531,8,0,8.083962415,-2.832461733,5.458212074,2.625750341,0.631577223,1.583337655
enamine_iminium_29,O=S(NC[C@H]1NCCC1)(C(F)(F)F)=O,41.35129166,-102.381073,8,0,9.118567016,-2.471937908,5.795252462,3.323314554,0.952885116,1.049444454
enamine_iminium_3,C[Si](C)(C)O[C@H]1CN[C@H](C(O)=O)C1,45.80728149,-85.53804016,8,0,9.593351506,-1.927791562,5.760571534,3.832779972,1.275064655,0.784273955
enamine_iminium_31,[H]C(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NCCC3,-13.33573627,3.295325994,8,0,8.331640569,-1.629609052,4.98062481,3.351015758,1.127298988,0.887076109
enamine_iminium_32,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NCCC3,-16.22384262,8.807085991,8,0,8.071254692,-1.455183984,4.763219338,3.308035354,1.148708166,0.870543128
enamine_iminium_33,C[Si](C)(C)OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NCCC3,8.368252754,43.2109375,8,0,8.592407405,-1.608302526,5.100354966,3.492052439,1.195449172,0.836505661
enamine_iminium_34,COC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NCCC3,-14.97492599,10.01647758,8,0,8.579890162,-1.6960865,5.137988331,3.441901831,1.152852775,0.867413447
enamine_iminium_35,C[Si](C)(C)OC(C1=CC=C(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)F)F)F)F)C=C1)(C2=CC=C(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)F)F)F)F)C=C2)[C@H]3NCCC3,-43.85095978,100.2083817,8,0,9.162867174,-0.378673828,4.770770501,4.392096673,2.021739798,0.494623493
enamine_iminium_36,C[Si](C)(C)OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@H]3NCCC3,-13.94144249,64.67247772,8,0,8.645741747,0.091212609,4.277264569,4.368477178,2.230817448,0.448266173
enamine_iminium_37,CC1=CC(C(C2=CC(C)=CC(C)=C2)[C@H]3NCCC3)=CC(C)=C1,17.97891808,47.9467659,8,0,7.950980308,-1.486558727,4.718769518,3.23221079,1.10698208,0.90335699
enamine_iminium_38,[C@H]1(CC2=NC=CC(N3CCCC3)=C2)NCCC1,42.75574112,-12.18279839,8,0,7.444440116,-1.940172749,4.692306432,2.752133683,0.807091344,1.239017129
enamine_iminium_39,CC(C)(C)[C@H](N1C)N[C@@H](CC2=CC=CC=C2)C1=O,44.30643463,5.379042149,8,0,8.411886984,-1.567730331,4.989808657,3.422078327,1.173453821,0.852185217
enamine_iminium_4,CC(C)(C)O[C@H]1CN[C@H](C(O)=O)C1,48.59100723,-32.12197113,8,0,9.385347572,-2.231416352,5.808381962,3.57696561,1.101398208,0.907936832
enamine_iminium_40,CC(C)(C)[C@H](N1C)N[C@@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)C1=O,39.79496002,52.31215668,8,0,8.062547044,-1.488191411,4.775369228,3.287177816,1.131382463,0.883874404
enamine_iminium_41,CC(C)(C)[C@@H](N1C)NCC1=O,50.36732864,-78.13226318,8,0,8.824221313,-2.424481228,5.624351271,3.199870043,0.910253272,1.098595337
enamine_iminium_42,CC(C)(C)[C@H](N1C)N[C@@H](CC2=CN(CC3=CC=CC=C3)C4=C2C=CC=C4)C1=O,36.24220276,77.97945404,8,0,7.366506669,-1.200947883,4.283727276,3.082779393,1.109259317,0.901502457
enamine_iminium_43,CN1C(C)(C)N[C@@H](CC2=CC=CC=C2)C1=O,30.81222534,-30.87121773,8,0,8.529712342,-1.56596159,5.047836966,3.481875376,1.200856547,0.832738933
enamine_iminium_44,CN1C2(CCCC2)N[C@@H](CC3=CC=CC=C3)C1=O,35.76723099,-4.841014385,8,0,8.533467515,-1.970105288,5.251786401,3.281681114,1.025311209,0.975313633
enamine_iminium_45,CN1[C@@H](C2=CC=C(C)O2)N[C@@H](CC3=CC=CC=C3)C1=O,-15.66901207,-32.49977493,8,0,8.358471008,-1.925669073,5.142070041,3.216400967,1.005940711,0.994094373
enamine_iminium_46,CN1C(C(O)=O)N[C@@H](CC2=CC=CC=C2)C1=O,18.26593208,-73.63991547,8,0,8.580679292,-1.854239151,5.217459221,3.363220071,1.083980609,0.922525728
enamine_iminium_47,CN1C(C2=NN=NN2)N[C@@H](CC3=CC=CC=C3)C1,31.83428383,-38.94538879,8,0,8.592461828,-1.704440399,5.148451114,3.444010714,1.151920212,0.868115681
enamine_iminium_48,CC1(C)[C@@H](C(O)=O)NCS1,44.50254822,-100.3630676,8,0,9.325428071,-1.86297401,5.594201041,3.731227031,1.244329177,0.803645867
enamine_iminium_49,CC1(C)SC[C@@H](C(NC2=CC=CC3=C2C=CC=C3)=O)N1,-13.94072819,-31.03008461,8,0,7.590810231,-0.548935552,4.069872891,3.520937339,1.523020507,0.656589977
enamine_iminium_5,CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@H]3CN[C@H](C(O)=O)C3,7.550141811,42.53704834,8,0,9.067219106,-0.901513649,4.984366378,4.082852729,1.67219714,0.598015614
enamine_iminium_50,N[C@@H](C)C(O)=O,46.99103928,-122.4036026,8,0,9.929112958,-2.102243841,6.0156784,3.913434559,1.272921276,0.785594537
enamine_iminium_51,N[C@@H](C)C(N[C@@H](C)C(O)=O)=O,39.41397476,-104.7135391,8,0,9.573922567,-1.825122954,5.69952276,3.874399807,1.316862349,0.759380812
enamine_iminium_52,N[C@@H](C)C(NC(C1=CC=CC=C1)C2=CC=CC=C2)=O,-14.29580593,-31.83866501,8,0,8.762641917,-1.384543193,5.073592555,3.689049362,1.341168516,0.745618457
enamine_iminium_53,O=C(C1=CC=C(C)C=C1)N[C@H]2[C@H](NC([C@@H]3CCCN3)=O)CCCC2,44.87132645,32.17619324,8,0,8.739675497,-1.042631964,4.89115373,3.848521766,1.514072201,0.660470485
enamine_iminium_54,[C@@H]1(C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)NCN1,-19.6367321,-39.78996277,8,0,8.446173347,-1.398475429,4.922324388,3.523848959,1.261346318,0.792803678
enamine_iminium_55,S=C(N[C@H](C)C1=CC=CC2=C1C=CC=C2)N[C@@H](C3=CC=CC=C3)[C@H](C4=CC=CC=C4)N,5.699776649,68.9858551,8,0,7.70088034,-0.482430893,4.091655616,3.609224723,1.591837672,0.628204758
enamine_iminium_56,CN1C(C(O)=O)N[C@@H](C2=CC=CC=C2)[C@@H]1C3=CC=CC=C3,-16.34809875,4.081490993,8,0,8.556597204,-1.162008371,4.859302788,3.697294416,1.406578947,0.710944808
enamine_iminium_57,CC(C)N(CCC1)[C@@H]1[C@H]2NCCC2,53.05475235,-6.991240501,8,0,7.625831301,-2.712405041,5.169118171,2.45671313,0.583797778,1.712921902
enamine_iminium_58,CC(C)N(CCOC1)[C@H]1[C@H]2COCCN2,54.14133453,-7.1978755,8,0,7.43752842,-2.711126105,5.074327263,2.363201158,0.550291637,1.81721824
enamine_iminium_59,N[C@H](CN[C@@H](CC(C)C)CN1CCCC1)CC2=CC=CC=C2,51.95832825,41.12089157,8,0,8.229706668,-2.130217159,5.179961914,3.049744754,0.897781028,1.113857353
enamine_iminium_6,CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@H]3CN[C@@H](C(O)=O)C3,7.208489418,42.8888092,8,0,8.980523589,-0.865322488,4.922923039,4.05760055,1.672189683,0.598018281
enamine_iminium_60,[C@@H]1(C2=CC=CC=C2)CC[C@@H](C3=CC=CC=C3)N1,-10.73223019,-31.96370888,8,0,8.316810356,-1.702236276,5.009523316,3.30728704,1.091735368,0.91597289
enamine_iminium_61,O=C([C@H](C(C)(C)C)NC(N[C@H]1[C@H](N)CCCC1)=S)N(CC2=CC=CC=C2)C,50.51676941,75.88449097,8,0,7.963089381,-1.768033439,4.86556141,3.097527971,0.98597867,1.014220724
enamine_iminium_62,[H][C@]1([C@H](O)C2=CC=NC3=C2C=C(O)C=C3)[N@@]4C[C@H](C=C)[C@@H](CC4)C1,28.49786377,37.66501999,8,0,7.96755205,-0.249637374,4.108594712,3.858957338,1.81224394,0.551802094
enamine_iminium_63,[H][C@]1([C@H](OCC2=CC=CC=C2)C3=CC=NC4=C3C=C(O)C=C4)[N@@]5C[C@H](C=C)[C@@H](CC5)C1,32.38048935,79.11736298,8,0,7.678403724,-0.50104349,4.089723607,3.588680117,1.574510434,0.635118052
enamine_iminium_64,[H][C@]1([C@@H](C2=CC=NC3=C2C=C(O)C=C3)OC4=C(C=CC=C5)C5=C(C=CC=C6)C6=C4)[N@@]7C[C@H](C=C)[C@@H](CC7)C1,3.04168272,100.7485733,8,0,7.450725949,-0.266807767,3.858766858,3.591959091,1.671799643,0.598157802
enamine_iminium_65,OC(C=C1)=CC(C1=NC=C2)=C2[C@@H]([C@]3([H])[N@](C[C@@H]4C=C)CC[N@]4C3)O,27.522089,30.34367371,8,0,7.328138596,-0.279325011,3.803731804,3.524406793,1.632796932,0.612446031
enamine_iminium_66,OC(C=C1)=CC(C1=NC=C2)=C2[C@@H]([C@]3([H])[N@](C[C@@H]4C=C)CC[N@]4C3)OCC5=CC=CC=C5,11.13450623,72.00147247,8,0,7.13194441,-0.258535502,3.695239956,3.436704454,1.598128626,0.625731862
enamine_iminium_67,OC(C=C1)=CC(C1=NC=C2)=C2[C@@H]([C@]3([H])[N@](C[C@@H]4C=C)CC[N@]4C3)OC5=C(C=CC=C6)C6=C(C=CC=C7)C7=C5,2.815772533,88.42960358,8,0,7.279865574,-0.165173192,3.722519383,3.557346191,1.699750978,0.588321474
enamine_iminium_68,[H]C1([C@@H](O2)C3=C(C=C(O)C=C4)C4=NC=C3)N5CCC(C2(CC)C5)C1,28.16511726,39.7432251,8,0,7.888040342,-0.479492062,4.183766202,3.70427414,1.639867794,0.609805256
enamine_iminium_69,O=S(NC1=CC2=CC=CC=C2[C@@]3=C1CNCC4=CC=C5C(C=CC=C5)=[C@]34)(C(F)(F)F)=O,-44.83779526,16.56367493,8,0,7.734132669,0.098668533,3.817732068,3.916400601,2.008809601,0.497807258
enamine_iminium_7,O[C@@H]1[C@@H](C(O)=O)NCC1,41.01111221,-112.7208633,8,0,9.876186787,-2.07927742,5.977732104,3.898454683,1.271213619,0.786649848
enamine_iminium_70,CC(C)(C)[C@H](N1C)N[C@@H](C2=C(C=CC=C3)C3=CC=C2)C1=O,29.39593697,29.26991463,8,0,7.944721686,-0.523846642,4.234284164,3.710437522,1.625699418,0.615119861
enamine_iminium_71,CN1[C@@H](C2=CC=CO2)N[C@@H](CC3=CC=CC=C3)C1=O,-15.94255066,-37.3351593,8,0,8.496623281,-1.895328363,5.195975822,3.300647459,1.0483376,0.953891189
enamine_iminium_72,CN1[C@](C)(C2=CC=CC=C2)N[C@@H](CC3=CC=CC=C3)C1=S,-11.31101608,7.159559727,8,0,8.011797785,-1.130443149,4.571120467,3.440677318,1.294897005,0.772262192
enamine_iminium_73,F[C@H]1CN[C@H](C(O)=O)C1,41.46434402,-115.0007629,8,0,9.976732907,-2.163632757,6.070182832,3.906550075,1.257057152,0.795508779
enamine_iminium_74,C[C@]1(C(O)=O)NCCC1,44.47473907,-98.39820862,8,0,9.757735567,-2.310764792,6.03425018,3.723485388,1.148804161,0.870470384
enamine_iminium_75,S=C(N[C@H]1C2=CC=CC=C2CC1)[C@H]3NCCC3,31.44766998,-31.96905899,8,0,7.842951054,-1.182253652,4.512602353,3.330348701,1.228916443,0.813724973
enamine_iminium_76,O=C([C@@H]1CCCN1)NC2=CC=C3C(C=CC=C3)=[C@]2[C@]4=C(NS(=O)(C(F)(F)F)=O)C=CC5=CC=CC=C54,-36.30004883,56.94986725,8,0,7.649586853,-0.013660122,3.831623487,3.817963365,1.902175971,0.525713717
enamine_iminium_77,O=C(N[C@H](C(O)(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3)[C@H]4NCCC4,-20.00997734,67.30179596,8,0,8.567944358,-1.384896941,4.976420649,3.591523708,1.296016098,0.771595354
enamine_iminium_78,N[C@H](C(O)=O)CC1=CC=CC=C1,26.77968407,-101.0307922,8,0,9.339169828,-1.236241068,5.287705448,4.05146438,1.552125377,0.64427785
enamine_iminium_79,OC[C@H]1NCCC1,43.84290314,-104.6653671,8,0,8.981911371,-2.817386618,5.899648994,3.082262376,0.805161575,1.24198674
enamine_iminium_8,O=C([C@H]1CNCC1)O,41.4522934,-113.5562515,8,0,9.137533361,-2.237702185,5.687617773,3.449915588,1.046300757,0.955748138
enamine_iminium_80,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NC[C@H](OCC4=CC=CC=C4)C3,-24.48723984,47.82940292,8,0,8.365981354,-1.551730028,4.958855691,3.407125663,1.170482265,0.854348699
enamine_iminium_81,C[Si](C)(C)OC(C1=CC=C(C=CC=C2)C2=C1)(C3=CC=C(C=CC=C4)C4=C3)[C@H]5NCCC5,3.424243689,78.35334778,8,0,7.856284639,-0.48218599,4.169235315,3.687049325,1.630314877,0.613378442
enamine_iminium_82,[C@@H]1(CC2=CC=CC=C2)CC[C@@H](CC3=CC=CC=C3)N1,-9.713850021,4.908082962,8,0,8.187120829,-1.817204437,5.002162633,3.184958196,1.013957308,0.986234817
enamine_iminium_83,[C@H]1(OCC2=CC=CC=C2)CN[C@H](CN3CCCCCC3)C1,45.67436218,33.08057785,8,0,7.711683265,-1.654317002,4.683000134,3.028683131,0.979385143,1.021048774
enamine_iminium_84,[C@H]1(CSC2=NC=CC=C2)NCCC1,13.92298603,-94.66000366,8,0,8.073703717,-1.269166861,4.671435289,3.402268428,1.238958665,0.807129429
enamine_iminium_85,CN1C=CN=C1SC[C@H]2NCCC2,40.56824875,-81.54481506,8,0,8.011824996,-2.131686575,5.071755786,2.940069211,0.852171056,1.173473322
enamine_iminium_86,O=C(N1[C@H](C(N[C@H](C(C)(C)C)C(N[C@@H](C)C2=CC=CC3=C2C=CC=C3)=O)=O)CCC1)[C@@H](NC(OC(C)(C)C)=O)C([H])C4=CN(CC5=CC=CC=C5)C=N4,64.14766693,120.6505661,8,0,7.919959313,-0.535438698,4.227699006,3.692260308,1.612317499,0.620225235
enamine_iminium_87,O=C(N1[C@H](C(N[C@H](C(C)(C)C)C(N[C@@H](C)C2=CC=CC3=C2C=CC=C3)=O)=O)CCC1)[C@@H](NC(OC(C)(C)C)=O)[C@H](C)C4=CN(CC5=CC=CC=C5)C=N4,65.06504822,120.7474289,8,0,7.798025034,-0.603059025,4.200542029,3.597483005,1.540501664,0.649139189
enamine_iminium_88,[H][C@@]1(CS(C2)(=O)=O)[C@]2(CNC1)C(C3=CC=C(OC)C=C3)(O)C4=CC=C(OC)C=C4,15.07366371,40.59622192,8,0,8.02823347,-1.29890892,4.663571195,3.364662275,1.213764275,0.823883204
enamine_iminium_89,[H][C@@]1(CS(C2)(=O)=O)[C@]2(CNC1)C(C3=CC=C(OC)C=C3)(OC)C4=CC=C(OC)C=C4,34.09523773,60.26612854,8,0,8.056587748,-1.330147606,4.693367677,3.363220071,1.205024838,0.829858414
enamine_iminium_9,C[C@@H]1C[C@@H](C(O)=O)CN1,44.33216476,-99.25688171,8,0,8.995571493,-2.194925866,5.595248679,3.400322813,1.033215492,0.967852309
enamine_iminium_90,[H][C@@]1(CS(C2)(=O)=O)[C@]2(CNC1)C(C3=CC=CC=C3)(OC)C4=CC=CC=C4,15.35338306,41.05418396,8,0,8.790016585,-1.087394715,4.93870565,3.851310935,1.501668349,0.665926002
enamine_iminium_91,CN(C1=CC(C[C@H]2NCCC2)=NC=C1)C,38.94496536,-29.64069366,8,0,7.473583524,-2.093236868,4.783410196,2.690173328,0.756472081,1.321925851
enamine_iminium_92,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NC3,-35.34788513,-27.33848763,8,0,8.750560056,-1.448653249,5.099606652,3.650953404,1.306910676,0.765163234
enamine_iminium_93,N[C@@H]1CCCC[C@H]1NC2CCCCC2,53.14720917,8.566353798,8,0,7.976994405,-2.775889235,5.37644182,2.600552585,0.628935826,1.58998734
enamine_iminium_94,C=C[C@@H]1[C@@H]2C[C@H]([C@H](N)C3=CC=NC4=C3C=C(OC)C=C4)[N@](C1)CC2,33.68861771,45.62827301,8,0,7.767384999,-0.294427337,4.030906168,3.736478831,1.731778597,0.57744102
enamine_iminium_95,N[C@@H](C1=CC=NC2=C1C=C(OC)C=C2)[C@H]3[N@@](CC4)C[C@H](C=C)[C@@H]4C3,33.54299927,45.38840866,8,0,7.762976752,-0.299243755,4.031110254,3.731866499,1.72741834,0.578898566
enamine_iminium_99,C=C[C@@H]1[C@@H]2C[C@H]([C@H](N)C3=CC=NC4=C3C=CC=C4)[N@](C1)CC2,31.57309914,38.0287323,8,0,7.866107955,-0.347163028,4.106635491,3.759472463,1.720828794,0.581115334
lewis_acid_100,CCCCCCN1CC2(C(=O)C3C(CO2)OC(O3)(C)C)OC1=O,16.06073952,5.277632713,5,0,9.199031123,-0.983719285,5.091375204,4.107655919,1.657001937,0.603499596
lewis_acid_101,O=C1[C@@H]2[C@]([C@@H](OC(C)(C)O3)[C@@H]3O2)([H])OC[C@@H]1CO[Si](C)(C)C(C)(C)C,24.1193409,11.52643299,5,0,9.460042862,-1.511810906,5.485926884,3.974115978,1.439464847,0.694702619
lewis_acid_102,O=C1[C@@H]2[C@]([C@@H](OC(C)(C)O3)[C@@H]3O2)([H])OC[C@]1(C)CO[Si](C)(C)C(C)(C)C,23.51931763,12.3491888,5,0,9.294352654,-1.40647558,5.350414117,3.943938537,1.453593203,0.687950383
lewis_acid_103,O=C1[C@@H]2[C@]([C@@H](OC(C)(C)O3)[C@@H]3O2)([H])OC[C@H]1CO[Si](C)(C)C(C)(C)C,23.6739006,11.69332218,5,0,9.12719303,-1.442176936,5.284684983,3.842508047,1.396948743,0.715845878
lewis_acid_104,O=C1[C@@H]2[C@@H](OC(C)(C)O2)CO[C@@H]1OCC3=CC=CC=C3,13.95542908,-6.631188393,5,0,8.943243973,-1.250744744,5.096994358,3.846249614,1.451211739,0.689079321
lewis_acid_105,O=C1[C@@H]2[C@@H](OC(C3=CC=CC=C3)(C4=CC=CC=C4)O2)CO[C@@H]1OCC5=CC=CC=C5,-20.39469528,44.79086304,5,0,8.635537473,-1.209573897,4.922555685,3.712981788,1.400312626,0.714126247
lewis_acid_106,O=C1[C@@H]2[C@@H](OC(C)(C)O2)CO[C@@H]1OC,21.9881134,-82.46670532,5,0,9.148635612,-1.781339813,5.464987712,3.6836479,1.241472311,0.80549521
lewis_acid_107,O=C1[C@@H]2[C@@H](OC(C)(C)O2)CO[C@@H]1OCC3=CC=C(C)C=C3,13.28910732,-5.615878582,5,0,8.787349868,-1.295942877,5.041646373,3.745703495,1.391439783,0.718680041
lewis_acid_108,O=C1[C@@H](OC(C2=CC=CC=C2)=O)CO[C@H]3[C@@H]1OC(C)(C)O3,14.63547993,-10.22957706,5,0,9.396531457,-0.674434524,5.035482991,4.361048466,1.888472641,0.529528455
lewis_acid_109,O=C1[C@@H](OC(C(C)(C)C)=O)CO[C@H]2[C@@H]1OC(C)(C)O2,17.55364418,-4.727905273,5,0,9.759994114,-1.449959396,5.604976755,4.155017359,1.540075009,0.649319023
lewis_acid_110,O=C1[C@@H](OC(C2=CC=CC=C2)=O)CO[C@H](OCC3=CC=CC=C3)[C@@H]1OCC4=CC=CC=C4,-20.07507515,45.25362778,5,0,8.792492822,-0.612746283,4.702619552,4.08987327,1.778483585,0.562276767
lewis_acid_111,C[C@@]1(OC)O[C@H]2C(CO[C@H](OCC3=CC=CC=C3)[C@@H]2O[C@@]1(C)OC)=O,17.75083351,4.071029186,5,0,9.119138456,-1.61828911,5.368713783,3.750424673,1.30996788,0.763377496
lewis_acid_112,C[C@@]1(OCC(C)C)O[C@H]2C(CO[C@H](OCC3=CC=CC=C3)[C@@H]2O[C@@]1(C)OCC(C)C)=O,43.6072731,93.31111145,5,0,9.117288081,-1.482232115,5.299760098,3.817527983,1.374922603,0.727313667
lewis_acid_113,C[C@@]1(OCC(C)(C)C)O[C@H]2C(CO[C@H](OCC3=CC=CC=C3)[C@@H]2O[C@@]1(C)OCC(C)(C)C)=O,44.66366577,93.98503876,5,0,9.119301724,-1.468163822,5.293732773,3.825568951,1.382292838,0.723435709
lewis_acid_114,CC(O1)(C)OC[C@]21[C@@](O)(C(C)=O)[C@H]3[C@H](OC(C)(C)O3)CO2,18.48603249,1.051997542,5,0,9.003816547,-2.032800351,5.518308449,3.485508098,1.100769087,0.908455744
lewis_acid_115,CC1(OC[C@]2(O1)[C@]([C@H]3[C@@H](CO2)OC(O3)(C)C)(C=O)OCC4=CC=CC=C4)C,13.70333481,31.1494236,5,0,9.022184241,-1.593853274,5.308018757,3.714165484,1.29945144,0.769555498
lewis_acid_116,CC1(OC[C@]2(O1)[C@]([C@H]3[C@@H](CO2)OC(O3)(C)C)(C=O)O)C,18.05629158,-1.693982959,5,0,9.552507196,-1.66321513,5.607861163,3.944646033,1.387358912,0.720794014
lewis_acid_117,O=C1[C@H]2[C@H](OC(C)(C)O2)C[C@@]3(COC(C)(C)O3)C1,18.41156578,-3.185617208,5,0,9.277046204,-1.473061873,5.375054039,3.901992165,1.416315329,0.706057457
lewis_acid_118,O=C1[C@H]2[C@H](OC(C)(C)O2)C[C@@]3(C(C)(C)OC(C)(C)O3)C1,22.95617104,8.756126404,5,0,9.193262307,-1.441387805,5.317325056,3.875937251,1.412635998,0.707896444
lewis_acid_119,C1CCC2(CC1)OC[C@@]3(O2)C[C@@H]4[C@H](C(=O)C3)OC5(O4)CCCCC5,38.21657181,58.45492554,5,0,9.110566865,-1.576737304,5.343652084,3.766914781,1.327710594,0.753176185
lewis_acid_120,C1C[C@H]2[C@@H]3CCC[C@@H]3C(=O)[C@H]2C1,58.10280228,-30.17233658,5,0,8.996986486,-1.627649831,5.312318158,3.684668327,1.277858392,0.782559324
lewis_acid_121,CC1(O[C@H]2[C@H]3[C@@H](C(=O)[C@H]2O1)OC(O3)(C)C)C,16.953619,-12.64459515,5,0,9.004496832,-0.790191816,4.897344324,4.107152508,1.722229499,0.580642708
lewis_acid_122,O=C1C[C@H](C(C)(C)F)CC[C@@]1(F)C,58.02200317,-33.41054535,5,0,9.606549035,-1.655868052,5.631208543,3.975340491,1.403191864,0.712660917
lewis_acid_123,O=C1C[C@H](C(C)(C)Cl)CC[C@@]1(F)C,57.48506927,-33.23681259,5,0,9.640155112,-1.537090295,5.588622704,4.051532409,1.468601096,0.680920096
lewis_acid_124,O=C1C[C@H](C(C)(C)O)CC[C@@]1(F)C,56.83869553,-33.78349304,5,0,9.437402978,-1.715869187,5.576636083,3.860766896,1.336425831,0.748264495
lewis_acid_125,O=C1C[C@H](C(C)(C)OCC)CC[C@@]1(F)C,57.80254745,2.20953393,5,0,9.315713602,-1.912471545,5.614092573,3.701621029,1.220321723,0.819456035
lewis_acid_126,O=C1C[C@H](C(C)C)CC[C@@]1(F)C,57.39077759,-33.98173141,5,0,9.410382059,-1.814428874,5.612405467,3.797976593,1.285066295,0.77816997
lewis_acid_127,C[C@@]1(F)C(C[C@H](C(C)(F)C)CC1)=O,58.04845047,-32.22463608,5,0,9.504968882,-1.651187691,5.578078287,3.926890595,1.382238556,0.72346412
lewis_acid_128,O=C1C[C@](C)(C2=CC=CC=C2)CC[C@@]1(C)F,3.37356472,-30.84991455,5,0,8.987054325,-1.513225898,5.250140112,3.736914213,1.329919539,0.751925188
lewis_acid_129,C[C@@]1(F)C(C[C@H]([C@@]2(C)CO2)CC1)=O,56.9104538,-31.90662956,5,0,9.569351052,-1.627894734,5.598622893,3.970728159,1.40808574,0.710184026
lewis_acid_13,O=C1C[C@@H](N2C(OCC)=O)CC[C@@H]2[C@@]1([H])F,17.62520599,-78.45106506,5,0,9.098104044,-1.397686298,5.247895171,3.850208873,1.412386098,0.708021696
lewis_acid_130,O=C1[C@@](F)(C)C[C@@]2([H])CCCC[C@]2(C)C1,62.94397736,11.80460835,5,0,9.343442018,-1.76787017,5.555656094,3.787785924,1.291235631,0.774451987
lewis_acid_131,[H][C@]1(C2)CCCC[C@]1(C)C[C@@](F)(C)C2=O,63.1196785,12.02810192,5,0,9.323822599,-1.948445014,5.636133806,3.687688792,1.20641641,0.828901192
lewis_acid_132,C[C@H](CCC(O)=O)C1CCC2C3[C@H](O)CC4CC(CC[C@]4(C)C3CC[C@@]21C)=O,66.94028473,103.1967087,5,0,9.272556323,-1.902240058,5.587398191,3.685158132,1.215269612,0.822862672
lewis_acid_133,C[C@H](CCC(O)=O)C1CCC2C3CCC4CC(CC[C@]4(C)C3C[C@H](O)[C@@]21C)=O,67.54197693,103.9397964,5,0,9.379197796,-1.763489135,5.571343465,3.80785433,1.301279906,0.768474173
lewis_acid_134,C[C@H](CCC(O)=O)C1CCC([C@]21C)C3CCC4CC(CC[C@]4(C)C3CC2=O)=O,67.31322479,102.3240128,5,0,8.998945706,-1.66944654,5.334196123,3.664749583,1.258895361,0.794347196
lewis_acid_135,C[C@H](CCC(O)=O)C1CCC2C3C(CC4CC(CC[C@]4(C)C3C[C@H](O)[C@@]21C)=O)=O,67.86265564,102.2970352,5,0,9.372884751,-1.34968539,5.361285071,4.01159968,1.500846512,0.666290651
lewis_acid_136,C[C@H](CCC(O)=O)C1CCC([C@]21C)C3C(CC4CC(CC[C@]4(C)C3CC2=O)=O)=O,67.53830719,101.3666992,5,0,9.045150662,-1.466449504,5.255800083,3.789350579,1.366031583,0.732047496
lewis_acid_137,C[C@H](CCC(O)=O)C1CCC2C3[C@H](OC(C(O)=O)=O)CC4CC(CC[C@]4(C)C3CC[C@@]21C)=O,67.7625351,103.3622818,5,0,9.484750813,-0.575602723,5.030176768,4.454574045,1.972418748,0.506991734
lewis_acid_138,C[C@H](CCC(O)=O)C1CCC2C3[C@H](OC(C4=CC=CC=C4C(O)=O)=O)CC5CC(CC[C@]5(C)C3CC[C@@]21C)=O,68.52980804,104.969368,5,0,9.36994592,-0.024054877,4.697000398,4.672945522,2.324506919,0.430198763
lewis_acid_139,C[C@H](CCC(O)=O)C1CCC2C3CCC4CC(CC[C@]4(C)C3C[C@H](OC(C(O)=O)=O)[C@@]21C)=O,68.39789581,103.241272,5,0,9.224881952,-0.616827993,4.920854972,4.30402698,1.882259114,0.531276482
lewis_acid_14,O=C1C[C@@H](O2)CC[C@@H]2[C@H]1OC(C)=O,19.54891968,-83.40537262,5,0,9.65917588,-1.4829124,5.57104414,4.08813174,1.499972061,0.666679084
lewis_acid_140,C[C@H](CCC(O)=O)C1CCC2C3CCC4CC(CC[C@]4(C)C3C[C@H](OC(C5=C(C(O)=O)C=CC=C5)=O)[C@@]21C)=O,68.76394653,104.89328,5,0,9.309046809,-0.065225723,4.687136266,4.621910543,2.278796247,0.438828176
lewis_acid_141,O=C(C(F)(F)F)CN1[C@@H](CC2=CC=CC=C2)COC1=O,4.1008358,-68.7675705,5,0,9.346925077,-0.792477573,5.069701325,4.277223752,1.804311719,0.554227958
lewis_acid_161,O=P1(C)C(C)(C)[C@@H](C)C1(C)C,54.74176788,-33.66866302,5,0,8.940577255,-2.386711806,5.663644531,3.276932725,0.948001594,1.054850547
lewis_acid_162,O=C(OC1=CC=CC=C1)C2=CC=CC=C2B(O)O,-11.73086643,-112.9175186,5,0,8.906073202,-0.266780556,4.586426879,4.319646323,2.03419185,0.491595716
lewis_acid_163,CB1N2[C@@](CCC2)([H])C(C3=CC=CC=C3)(C4=CC=CC=C4)O1,-15.52815723,6.605660915,5,0,8.291748658,-1.552410313,4.922079485,3.369669172,1.153442398,0.866970038
lewis_acid_164,CB1N2[C@](CCC2)([H])C(C3=CC=CC=C3)(C4=CC=CC=C4)O1,-15.52825356,6.605870724,5,0,8.291639812,-1.552410313,4.922025063,3.36961475,1.153417894,0.866988457
lewis_acid_165,[H][C@]1(CCC2)N2B(C3=CC=CC=C3C)OC1(C4=CC=CC=C4)C5=CC=CC=C5,-37.35217285,50.91119766,5,0,8.256890856,-1.406774906,4.831832881,3.425057975,1.213930865,0.823770141
lewis_acid_166,[H][C@@]1(CCC2)N2B(C3=CC=CC=C3C)OC1(C4=CC=CC=C4)C5=CC=CC=C5,-37.41294098,50.89161301,5,0,8.094901397,-1.118198019,4.606549708,3.488351689,1.320793031,0.757120893
lewis_acid_19,O=C1C[C@@H]2C[C@@H](C2(C)C)[C@H]1C,57.58163071,-30.21489334,5,0,9.044960182,-1.9481729,5.496566541,3.548393641,1.14536023,0.873087762
lewis_acid_20,O=C(OC1)C2=CC=C3C(C=CC=C3)=C2C4=C(C(OCC1=O)=O)C=CC5=CC=CC=C54,-76.42835236,21.82069588,5,0,8.109269016,0.243460387,3.932904315,4.176364701,2.217448064,0.450968848
lewis_acid_21,O=C(OC1)C2=C(C3OCCCO3)C=C4C(C=CC=C4)=C2C5=C(C(OCC1=O)=O)C(C6OCCCO6)=CC7=CC=CC=C75,9.3312397,113.2195511,5,0,8.008151457,0.298917218,3.85461712,4.153534338,2.23781597,0.44686427
lewis_acid_22,O=C1[C@H](F)C2=[C@]([C@]3=C(C)C=CC=C3C1F)C(C)=CC=C2,-38.46080399,-20.98998833,5,0,8.833445978,-0.447709148,4.640577563,4.192868415,1.894176458,0.527933919
lewis_acid_26,O=C(C1=C(OC)C=CC=C1)O[C@@H](C(O)=O)[C@@H](OC(C2=CC=CC=C2OC)=O)C(O)=O,11.06500816,-7.036270142,5,0,8.822370938,-0.082124002,4.45224747,4.370123468,2.144757143,0.466253255
lewis_acid_27,O=C1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@]12COC(C)(C)O2,16.57047844,-8.545894623,5,0,9.444586788,-1.223043539,5.333815164,4.110771624,1.584085952,0.631278876
lewis_acid_28,CC1(OC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)C,17.43458939,-8.197537422,5,0,9.268882784,-1.358120924,5.313501854,3.95538093,1.47219656,0.679257123
lewis_acid_29,CC1(O[C@@H]2CO[C@]3(CN(C(=O)O3)C(=O)OC(C)(C)C)C(=O)[C@@H]2O1)C,16.32509232,-0.980149686,5,0,9.718850478,-1.037352953,5.378101715,4.340748763,1.751742605,0.570860123
lewis_acid_30,O=C([C@H]1[C@H]2O[C@@](C)(OC(C)(C)C)[C@@](OC(C)(C)C)(C)O1)CO[C@@H]2OCC3=CC=CC=C3,43.73061752,93.35480499,5,0,9.075382526,-1.669092792,5.372237659,3.703144867,1.276310057,0.783508674
lewis_acid_31,CC1(O[C@@H]2CO[C@]3(CN(C(=O)O3)C4=CC=C(C=C4)S(=O)(=O)C)C(=O)[C@@H]2O1)C,11.95813942,-6.262393951,5,0,8.815568088,-0.440851875,4.628209982,4.187358107,1.894249395,0.527913591
lewis_acid_32,CC1(OC2CCC3(CN(C(=O)O3)C(=O)OC(C)(C)C)C(=O)C2O1)C,16.3075695,2.767632484,5,0,9.381211439,-1.342392735,5.361802087,4.019409352,1.506550529,0.663767979
lewis_acid_33,O=C(C)[C@@H](C)C1=CC=CC=C1,8.407161713,-82.38764954,5,0,8.867188112,-1.399917633,5.133552873,3.73363524,1.357737268,0.736519519
lewis_acid_34,CC1(C2CCC1(C(=O)C2C(=O)C(F)(F)F)C)C,59.4701767,-28.63237,5,0,9.472668951,-0.868615067,5.170642009,4.302026942,1.789665169,0.558763738
lewis_acid_35,CC([C@@](C(F)(F)F)(OC)C1=CC=CC=C1)=O,-3.028836012,-105.4911194,5,0,9.490437995,-1.005161868,5.247799931,4.242638064,1.715002284,0.583089602
lewis_acid_36,O=C1[C@@](C(OC)=O)(F)CCC2=CC=CC=C21,-10.72885036,-111.1023483,5,0,9.395551847,-0.033524444,4.714538145,4.681013702,2.323863823,0.430317814
lewis_acid_37,O=C1[C@@](C(O[C@H]2[C@H](C(C)C)CC[C@@H](C)C2)=O)(F)CCC3=CC=CC=C31,38.01861191,56.33148193,5,0,9.40028663,0.007564769,4.696360931,4.7039257,2.355751327,0.424493022
lewis_acid_38,O=C1[C@](C(C)(O)C)(F)CCC2=CC=CC=C21,1.282548785,-36.0005722,5,0,9.336394265,-0.22076608,4.778580173,4.557814093,2.173623603,0.460061254
lewis_acid_39,F[C@]1(C(OCC)=O)CC2=CC=CC=C2C1=O,-10.76503086,-111.1803055,5,0,9.497785073,0.02081672,4.738484176,4.759300896,2.390104534,0.418391742
lewis_acid_40,O=C(OC1)C2=C(Cl)C=C3C(C=CC=C3)=C2C4=C(C(OCC1=O)=O)C(Cl)=CC5=CC=CC=C54,-76.46607208,21.86799431,5,0,6.295466004,1.485878442,2.404793781,3.890672223,3.147323997,0.317730237
lewis_acid_41,O=C(OC1)C2=C(Br)C=C3C(C=CC=C3)=C2C4=C(C(OCC1=O)=O)C(Br)=CC5=CC=CC=C54,-76.41106415,20.82203293,5,0,8.361382628,0.44523291,3.958074859,4.403307769,2.44931185,0.408277941
lewis_acid_42,O=C1COC2=CC=C3C(C=CC=C3)=C2C4=C(OC1)C=CC5=CC=CC=C54,-73.20741272,16.12501717,5,0,7.720744661,-0.428525111,4.074634886,3.646109775,1.631326102,0.612998222
lewis_acid_43,O=C1CO[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)OC1,-37.91717529,-16.52921104,5,0,8.915923728,-1.213492338,5.064708033,3.851215695,1.464236658,0.682949709
lewis_acid_44,O=C1CO[C@@H]([C@H]2COC(C)(C)O2)[C@H]([C@@H]3OC(C)(C)OC3)OC1,20.86751366,6.367295742,5,0,9.392068788,-1.663106284,5.527587536,3.864481252,1.35088004,0.74025818
lewis_acid_45,CC1(O[C@@H]2[C@@H](O1)C(OCC(=O)COC2(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C,15.02134991,114.7856522,5,0,8.677606296,-1.208376595,4.942991445,3.73461485,1.410820576,0.708807354
lewis_acid_46,O=C1CC2=[C@]([C@]3=C(C)C=CC=C3C1)C(C)=CC=C2,-37.50011826,-19.91459846,5,0,8.424404228,-0.821103965,4.622754096,3.801650131,1.563196249,0.639714944
lewis_acid_47,O=C1[C@H](F)C2=[C@]([C@]3=C(C)C=CC=C3C1)C(C)=CC=C2,-37.95886993,-20.38262749,5,0,8.621931773,-0.63271945,4.627325611,3.994606162,1.724200945,0.579978803
lewis_acid_48,O=C1C(F)(F)C2=[C@]([C@]3=C(C)C=CC=C3C1)C(C)=CC=C2,-38.59337234,-21.24847603,5,0,8.653633053,-0.421994376,4.537813714,4.115819339,1.866534183,0.53575231
lewis_acid_49,O=C1CC2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3C1)C5=CC=CC=C5C=C2,-72.99694824,17.69813347,5,0,7.74561588,-0.030993783,3.888304832,3.857311048,1.913282158,0.522662063
lewis_acid_50,O=C1[C@H](F)C2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3C1)C5=CC=CC=C5C=C2,-73.89179993,17.60457993,5,0,7.920612387,0.131050098,3.894781145,4.025831242,2.080645432,0.480620093
lewis_acid_51,O=C1[C@H](F)C2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3C1F)C5=CC=CC=C5C=C2,-74.74397278,17.47460175,5,0,8.105404997,0.29486272,3.905271139,4.200133858,2.258629913,0.442746284
lewis_acid_52,O=C1C(F)(F)C2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3[C@@H]1F)C5=CC=CC=C5C=C2,-76.36873627,16.95985222,5,0,8.062166084,0.454539209,3.803813438,4.258352647,2.38360366,0.419532835
lewis_acid_53,O=C1C(F)(F)C2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3C1(F)F)C5=CC=CC=C5C=C2,-76.60231018,16.88065338,5,0,8.207910337,0.545697396,3.831106471,4.376803866,2.500114814,0.399981631
lewis_acid_54,O=C1N(C(C(C(N1CC2=CC=CC=C2)=O)=O)=O)CC3=CC=CC=C3,-47.96708679,-25.86194801,5,0,9.223466959,1.104510685,4.059478137,5.163988822,3.284508459,0.30445956
lewis_acid_55,O=C1N([C@@H](C2=CC=CC=C2)C)C(C(C(N1[C@@H](C3=CC=CC=C3)C)=O)=O)=O,-38.28791428,0.101850115,5,0,9.086620834,1.047530016,4.019545409,5.067075425,3.193800635,0.313106582
lewis_acid_56,O=S(N(C1)[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(S(=O)(C(F)(F)F)=O)CC1=O)(C(F)(F)F)=O,-41.86761475,6.919942856,5,0,9.538275634,-0.871308996,5.204792315,4.333483319,1.804017965,0.554318205
lewis_acid_57,O=S(N(C1)[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(S(C4=CC=CC=C4)(=O)=O)CC1=O)(C5=CC=CC=C5)=O,-5.554139614,89.81777954,5,0,8.659075333,-0.472498732,4.565787033,4.0932883,1.834843477,0.545005616
lewis_acid_58,O=S(N(C1)[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(S(C4=C(F)C(F)=C(F)C(F)=C4F)(=O)=O)CC1=O)(C5=C(F)C(F)=C(F)C(F)=C5F)=O,-38.31241608,69.66693878,5,0,9.150485987,0.355054334,4.397715827,4.752770161,2.568245095,0.389370937
lewis_acid_59,O=S(N(C1)[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(S(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)(=O)=O)CC1=O)(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=O,-40.33864212,97.37774658,5,0,9.228582702,0.423545425,4.402518639,4.826064064,2.645178392,0.378046336
lewis_acid_60,O=S(N(C1)[C@H]2[C@@H](CCCC2)N(S(=O)(C(F)(F)F)=O)CC1=O)(C(F)(F)F)=O,9.106695175,-39.68577576,5,0,9.829301547,-0.924044687,5.376673117,4.45262843,1.84369586,0.542388808
lewis_acid_61,O=S(N(C1)[C@H]2[C@@H](CCCC2)N(S(=O)(C3=CC=CC=C3)=O)CC1=O)(C4=CC=CC=C4)=O,21.5483284,38.38074493,5,0,8.69986522,-0.62727717,4.663571195,4.036294025,1.746694623,0.572509921
lewis_acid_62,O=C1COCC2=C(C3=C(C=CC=C4)C4=CC=C3COC1)C5=CC=CC=C5C=C2,-29.91047096,53.30088806,5,0,7.726622323,-0.124301671,3.925461997,3.801160326,1.840397364,0.543360917
lewis_acid_63,O=C1CN(S(=O)(C2=CC=CC=C2)=O)CC3=C(C4=C(C=CC=C5)C5=CC=C4CN(S(=O)(C6=CC=CC=C6)=O)C1)C7=CC=CC=C7C=C3,10.86140537,120.2324829,5,0,7.496522733,-0.387163785,3.941843259,3.554679474,1.602771259,0.623919349
lewis_acid_64,[H][C@@]12[C@](COC3=O)([H])N3CC(CN1C(OC2)=O)=O,21.72211075,-89.40719604,5,0,9.491934622,-1.455564944,5.473749783,4.018184839,1.474839922,0.678039688
lewis_acid_65,O=C1OC[C@@](N1C2)([H])COCC2=O,34.5338974,-109.9633255,5,0,9.327060755,-1.588057246,5.457559001,3.869501755,1.371771137,0.728984575
lewis_acid_74,O=C1C[C@@H](N2C(OCC)=O)CC[C@@H]2[C@H]1OC(C)=O,7.938641548,-24.63723373,5,0,8.886861954,-1.481633464,5.184247709,3.702614245,1.322212307,0.756308193
lewis_acid_75,O=C1C[C@@H](O2)CC[C@@H]2[C@H]1F,28.76880264,-102.6976013,5,0,9.833383257,-1.426639227,5.630011242,4.203372015,1.569120872,0.637299534
lewis_acid_76,O=C1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](COC(C)=O)C1,16.78568077,-9.213366508,5,0,9.824158592,-1.399727153,5.611942873,4.21221572,1.580803803,0.632589571
lewis_acid_77,O=C1[C@@H](OC(C(C)(C)C)=O)[C@@H](COC(C)=O)O[C@@H](COC(C)=O)C1,17.85488701,3.10470438,5,0,9.788157911,-1.396652265,5.592405088,4.195752823,1.573950874,0.635343845
lewis_acid_78,O=C1[C@@H](F)[C@@H](O2)CC[C@@H]2[C@@H]1OC(C)=O,19.09849358,-83.70818329,5,0,9.919398489,-1.256567983,5.587983236,4.331415253,1.678705653,0.595697047
lewis_acid_79,O=C1C[C@@H](O2)CC[C@@H]2[C@@]1(C(OCC)=O)F,19.18256569,-82.02613068,5,0,9.888704031,-1.26214632,5.575425175,4.313278855,1.668426524,0.59936712
lewis_acid_80,O=C1C[C@@H](O2)CC[C@@H]2[C@@]1(COC(C)=O)F,18.8907032,-81.58728027,5,0,9.848866543,-1.297793253,5.573329898,4.275536645,1.639972327,0.609766387
lewis_acid_81,O=C1[C@H](C)[C@@H](O2)CC[C@@H]2[C@@]1(C)S(=O)(C)=O,16.13189316,-14.95893669,5,0,9.575881788,-0.905785839,5.240833813,4.335047975,1.792905634,0.557753839
lewis_acid_82,O=C1[C@H](C)[C@@H](O2)CC[C@@H]2[C@@]1(C)OC(C)=O,16.4234333,-14.32142544,5,0,9.390653795,-1.58133603,5.485994912,3.904658882,1.389571193,0.719646467
lewis_acid_83,O=C1[C@H](C)[C@@H](O2)CC[C@@H]2[C@@]1(C)F,18.23761177,-80.20414734,5,0,9.563337333,-1.525498239,5.544417786,4.018919547,1.456574427,0.686542329
lewis_acid_84,CCC1(OC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)OC(O3)(CC)CC)CC,21.61169243,8.236586571,5,0,8.969693452,-1.728985081,5.349339267,3.620354186,1.225101249,0.816259065
lewis_acid_85,CC1(OC[C@@]2(O1)CC[C@@H]3[C@H](C2=O)OC(O3)(C)C)C,18.0268383,-3.0744102,5,0,9.255277085,-1.418911189,5.337094137,3.918182948,1.438250593,0.695289128
lewis_acid_86,O=C1[C@H]2[C@H](OC(C)(C)O2)COC13OCCCO3,17.68625069,-11.57753181,5,0,9.064987772,-1.48446345,5.274725611,3.790262161,1.361785267,0.734330165
lewis_acid_87,O=C1[C@H]2[C@H](OC(C)(C)O2)CO[C@]1(OCCCl)CO,17.3330574,-10.7092514,5,0,9.58097032,-1.013624613,5.297297466,4.283672853,1.732001387,0.577366743
lewis_acid_88,O=C1[C@H]2[C@H](OC(C)(C)O2)CO[C@H]1OC,22.08175659,-82.47890472,5,0,9.383442774,-1.525416605,5.45442969,3.929013085,1.41510155,0.706663066
lewis_acid_89,CC1(OC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)N(C(=O)O3)CC(=O)OC(C)(C)C)C,16.69063187,2.859032154,5,0,9.318706856,-1.330065972,5.324386414,3.994320442,1.498256752,0.667442345
lewis_acid_91,CC1(CC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)C,17.92136002,-3.499708891,5,0,8.984088282,-1.489796884,5.236942583,3.747145699,1.340581901,0.745944727
lewis_acid_92,CC1(O[C@@H]2CO[C@]3(CCCO3)C(=O)[C@@H]2O1)C,17.59688759,-12.31159306,5,0,8.97178873,-1.629935589,5.300862159,3.670926571,1.271085861,0.786728915
lewis_acid_93,CC1(O[C@@H]2CO[C@]3(CCC(=O)O3)C(=O)[C@@H]2O1)C,18.70995712,-12.12203121,5,0,9.600508104,-1.126497496,5.3635028,4.237005304,1.673553144,0.59753107
lewis_acid_94,CC1(C[C@@]2(C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)OC1=O)C,17.21819687,-5.894604683,5,0,9.511417984,-1.158579735,5.334998859,4.176419124,1.63472169,0.611724923
lewis_acid_95,CCC1(C[C@@]2(C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)OC1=O)CC,17.04184723,2.042594194,5,0,9.302298382,-1.441850399,5.372074391,3.930223992,1.437681192,0.6955645
lewis_acid_96,CC1=CC=C(C=C1)N2C[C@@]3(C(=O)[C@H]4[C@@H](CO3)OC(O4)(C)C)OC2=O,12.36658669,-5.696752071,5,0,8.095037454,-0.939908933,4.517473194,3.577564261,1.41660675,0.705912209
lewis_acid_97,CCC1=CC=C(C=C1)N2C[C@@]3(C(=O)[C@H]4[C@@H](CO3)OC(O4)(C)C)OC2=O,12.7318964,0.944110751,5,0,8.060152441,-0.937487118,4.49881978,3.561332661,1.409601956,0.709420128
lewis_acid_98,CCCCC1=CC=C(C=C1)N2C[C@@]3(C(=O)[C@H]4[C@@H](CO3)OC(O4)(C)C)OC2=O,11.21578979,28.37105751,5,0,8.023934069,-1.052019897,4.537976983,3.485957086,1.338911243,0.746875497
lewis_acid_99,CC1(O[C@@H]2CO[C@]3(CN(C(=O)O3)C4=CC=C(C=C4)C5=CC=CC=C5)C(=O)[C@@H]2O1)C,-19.2171154,27.55020142,5,0,7.754541219,-0.722462643,4.238501931,3.516039288,1.458361052,0.685701252
lewis_base_1,[O-][N@@+]1(C2CCCCC2)CCC[C@H]1C(N[C@@H](C)C3=CC=CC=C3)=O,46.1705246,50.22563553,6,0,8.382689153,-1.981670132,5.182179643,3.20050951,0.988315905,1.011822227
lewis_base_10,CN(CC1=CC=CC=C1)C[C@H]2N(C)CCC2,44.02576828,-1.188846946,6,0,7.99089943,-1.881423338,4.936161384,3.054738046,0.945210641,1.057965237
lewis_base_100,[O-][N+]1=C2C(C[C@@H]3C(C)(C)[C@H]2C3)=CC(C)=C1C4=NC([C@H](C5)C(C)(C)[C@H]5C6)=C6C=C4C,28.56078339,80.73112488,6,0,7.41399056,-0.826627879,4.120309219,3.293681341,1.316446921,0.759620448
lewis_base_101,CC(C)[C@@H]1[C@@H]2C[C@@H](C2(C)C)C3=C1N=C(C=C3)C4=[N+](C5=C(C=C4)[C@H]6C[C@@H]([C@H]5C(C)C)C6(C)C)[O-],55.27269745,105.271698,6,0,7.411868071,-0.328659277,3.870263674,3.541604397,1.620427284,0.617121182
lewis_base_102,C[C@@H]1[C@@H]2C[C@@H](C2(C)C)C3=C1[N+](=C(C=C3)C4=C(C=C(C=C4OC)OC)OC)[O-],14.25859547,45.3633728,6,0,7.105630987,-1.196349157,4.150990072,2.954640915,1.051544666,0.950981953
lewis_base_103,C[C@@H]1[C@@H]2C[C@@H](C2(C)C)C3=C1[N+](=C(C=C3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)[O-],-12.27190304,37.53557205,6,0,8.097296,0.151757972,3.972769014,4.124526986,2.141041022,0.467062513
lewis_base_104,CC1([C@@H]2C[C@H]1C3=C([C@H]2CC4=CC=CC=C4)[N+](=C(C=C3)C5=[N+](C(=CC=C5)C6=[N+](C7=C(C=C6)[C@@H]8C[C@H]([C@@H]7CC9=CC=CC=C9)C8(C)C)[O-])[O-])[O-])C,43.71665573,127.1988754,6,0,7.665750424,-0.165853477,3.91580195,3.749948473,1.795559854,0.55692936
lewis_base_105,CC(C)(C)P1CC2=C(C3=C(C=CC=C4)C4=CC=C3C1)C5=CC=CC=C5C=C2,-12.95899487,56.63339996,6,0,7.351458765,-0.310536485,3.830997625,3.52046114,1.617548202,0.618219599
lewis_base_106,CN1C2=C(C3=C(C=CC=C4)C4=CC=C3N(C)P1(N5CCCCC5)=O)C6=CC=CC=C6C=C2,6.272162914,65.431427,6,0,7.348111763,-0.254154467,3.801133115,3.546978648,1.654908833,0.604262894
lewis_base_107,CN1C2=C(C3=C(C=CC=C4)C4=CC=C3N(C)P1(N(C)CCCCCN(P5(N(C)C6=C(C7=C(C=CC=C8)C8=CC=C7N5C)C9=CC=CC=C9C=C6)=O)C)=O)C%10=CC=CC=C%10C=C2,60.72398758,126.8711472,6,0,7.072351446,-0.36177555,3.717063498,3.355287948,1.514361703,0.660344222
lewis_base_108,CN1CCC2=C1C(C3=C(C4=CC=CC=C4)C=CC5=CC=CC=C53)=CN=C2,-44.94603348,24.54611206,6,0,7.398480063,-0.330482441,3.864481252,3.533998811,1.615889272,0.618854285
lewis_base_109,CCN(C1=CC=NC=C1C2=C(C3=CC=CC=C3)C=CC4=CC=CC=C42)CC,-10.694911,61.38488388,6,0,7.179482724,-0.238807238,3.709144981,3.470337743,1.62345286,0.615971073
lewis_base_11,O=[P@]1(N2CCCCC2)N3[C@@H](CCC3)CN1C4=CC=CC5=C4C=CC=C5,40.54009628,36.90948105,6,0,7.504386828,-0.610977542,4.057682185,3.446704643,1.463861923,0.683124538
lewis_base_110,CC(=O)NC1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)NC(=O)C5(C[C@]6(C[C@@](C5)(C(=O)N(C6=O)C7=C(C=CN=C7)N(C)C)C)C)C,44.88941574,120.8279572,6,0,7.68357389,0.143240804,3.770166543,3.913407347,2.031045166,0.492357342
lewis_base_111,C12=NC=CN1CC[C@H]2OCC3=CC=CC=C3,5.100553036,-72.18099976,6,0,8.467779198,-1.742726838,5.105253018,3.36252618,1.10734789,0.903058568
lewis_base_112,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(=O)(C7=CC=CC=C7)C8=CC=CC=C8,12.9984684,126.3129196,6,0,7.641314587,-0.04375593,3.842535258,3.798779329,1.87776083,0.532549185
lewis_base_113,O=C([C@H](CS)NC(C)=O)OC,37.55036926,-113.8733597,6,0,9.270515468,-2.108829,5.689672234,3.580843234,1.126816954,0.887455586
lewis_base_114,[C@@H]1(CCC2)N2P(C3=CC=CC=C3)OC1,11.0741787,-75.33537292,6,0,8.267122342,-1.41308795,4.840105146,3.427017196,1.213242947,0.824237225
lewis_base_115,CN1P(C2=CC=CC=C2)N(C)[C@@H]3CCCC[C@H]31,39.64202881,-6.522194862,6,0,7.526672963,-1.346229543,4.436451253,3.09022171,1.076251003,0.929151283
lewis_base_116,C12=CC=CC(CP(C3=CC=CC=C3)C4)=C1[C@@]5(CCC6=CC=CC4=C65)CC2,-12.01486588,59.04378128,6,0,7.799793775,-1.224404109,4.512098942,3.287694833,1.197772639,0.834882988
lewis_base_117,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O,73.21586609,130.2901611,6,0,7.583109405,0.814382749,3.384363328,4.198746077,2.604547283,0.383943884
lewis_base_118,CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O,69.28088379,129.5402832,6,0,7.608007835,0.924752184,3.341627826,4.266380009,2.723522686,0.367171533
lewis_base_119,CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC,68.29240417,126.0657043,6,0,7.405881563,-0.296495404,3.851188483,3.55469308,1.640512136,0.609565743
lewis_base_12,OC[C@H]1N(C)CCC1,45.0460968,-91.93771362,6,0,8.349491246,-2.791644635,5.570567941,2.778923306,0.693144292,1.442701054
lewis_base_120,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC,68.93327332,125.6602249,6,0,7.610211958,-0.34991138,3.980061669,3.630150289,1.655500871,0.604046798
lewis_base_121,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1,72.3020401,129.6419067,6,0,7.670675687,-0.046041687,3.858358687,3.812317,1.883412363,0.530951171
lewis_base_122,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1,73.75392914,129.6082764,6,0,7.593531371,-0.071021751,3.832276561,3.76125481,1.845774635,0.541777951
lewis_base_123,OC[C@@H]1N(CC2=CC=NC=C2)[C@@H](CO)CC1,40.47832108,-22.6372776,6,0,8.411859773,-1.105082125,4.758470949,3.653388824,1.402472563,0.713026426
lewis_base_124,CC(C)(C)[C@H]1CN2C[C@H](C(C)(C)C)NC2=N1,51.15401459,9.103879929,6,0,7.716472471,-2.45797846,5.087225466,2.629247006,0.679441069,1.471797991
lewis_base_125,C[C@@H]1P(C2=CC=CC=C2)[C@@H](C)CC1,14.38631821,-56.80297089,6,0,8.152263026,-1.279996998,4.716130012,3.436133014,1.251768936,0.798869481
lewis_base_126,O=C([H])N([C@@H](C)C1=CC=CC=C1)[C@@H](C)C2=CC=CC=C2,-15.10501575,3.789243221,6,0,8.45964299,-1.380107734,4.919875362,3.539767628,1.273401655,0.785298178
lewis_base_127,CC(C)C1[C@H]2C[C@H](C(C)C)[C@H](P2C3=CC=CC=C3)C1,40.40167999,45.84449768,6,0,7.846842284,-1.462558273,4.654700279,3.192142005,1.094567853,0.913602567
lewis_base_128,O=P(C1=C(C)SC(C)=[C@@]1[C@@]2=C(C)SC(C)=C2P(C3=CC=CC=C3)(C4=CC=CC=C4)=O)(C5=CC=CC=C5)C6=CC=CC=C6,-5.294774055,106.2890015,6,0,7.636770284,-0.793511606,4.215140945,3.421629339,1.388749212,0.720072416
lewis_base_129,CN1C2=C(C=CC=C2)C(P(C3=CC=CC=C3)(C4=CC=CC=C4)=O)=[C@@]1[C@@]5=C(P(C6=CC=CC=C6)(C7=CC=CC=C7)=O)C8=CC=CC=C8N5C,-10.77948475,110.2416763,6,0,7.144570499,-0.593262921,3.86891671,3.275653789,1.38668115,0.721146314
lewis_base_13,O=C(C1=CC=CC=N1)N2CCC[C@H]2C(O)(C3=CC=CC=C3)C4=CC=CC=C4,-32.63286591,47.93443298,6,0,8.195066557,-0.96320189,4.579134224,3.615932333,1.427667983,0.700442969
lewis_base_130,O=P(C1=CC=C(C)C=C1)(C2=CC=C(C)C=C2)C3=[C@]([C@]4=C(C=CC=C5)C5=CC=C4P(C6=CC=C(C)C=C6)(C7=CC=C(C)C=C7)=O)C8=CC=CC=C8C=C3,26.13643646,132.8292389,6,0,7.472522279,-0.367653212,3.920087746,3.552434534,1.609631204,0.621260322
lewis_base_131,O=P(C1=[C@@]([C@@]2=C(P(C3=CC=CC=C3)(C4=CC=CC=C4)=O)SC5=C2C=CC=C5)C6=CC=CC=C6S1)(C7=CC=CC=C7)C8=CC=CC=C8,-22.83408165,106.8640366,6,0,7.687954925,-0.323788437,4.005871681,3.682083244,1.692233064,0.59093515
lewis_base_132,CC(C1=CC=CC=C1P(C2=CC=CC=C2)(C3=CC=CC=C3)=O)=[C@]=C(C4=CC=CC=C4)C(C)(C)C,4.573523998,96.73042297,6,0,7.702404178,-0.774926221,4.238665199,3.463738979,1.415243614,0.70659213
lewis_base_133,O=P(C1=CC=CC=C1C(C2=CC=CC=C2)=[C@@]=C(C3=CC=CC=C3P(C4=CC=CC=C4)(C5=CC=CC=C5)=O)C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8,28.95226479,131.0216522,6,0,7.619218931,-0.452579988,4.03589946,3.583319472,1.590745578,0.62863604
lewis_base_134,O=P(C[C@@H]1[C@@H](O)C(OC2=C(O)C=CC=C2)CCO1)(C3=CC=CC=C3)C4=CC=CC=C4,-21.13155556,46.42322922,6,0,8.474527625,-0.906194009,4.690360817,3.784166808,1.526526315,0.655082058
lewis_base_135,O=P(C[C@@H]1[C@@H](O)C(OC2=C(O)C=CC(C(C3=CC=CC=C3)=O)=C2)CCO1)(C4=CC=CC=C4)C5=CC=CC=C5,-12.9469614,85.44533539,6,0,8.39702956,-0.018367694,4.207698627,4.189330933,2.085521709,0.479496327
lewis_base_136,C12=CC=CC=C1C=CC3=[C@@]2[C@@]4=C(C=CC=C5)C5=CC=C4CP(C6=C(P7CC8=[C@@]([C@@]9=C(C=CC=C%10)C%10=CC=C9C7)C%11=CC=CC=C%11C=C8)C=CC=C6)C3,24.99370956,133.733139,6,0,7.227102672,-0.158288708,3.69269569,3.534406982,1.691451688,0.591208136
lewis_base_137,C12=CC=CC=C1C=C(C3=CC=CC=C3)C4=[C@@]2[C@@]5=C(C=CC=C6)C6=CC(C7=CC=CC=C7)=C5CP(C8=CC=CC=C8)C4,-10.01041794,112.6427994,6,0,7.26285845,-0.225772978,3.744315714,3.518542736,1.653191655,0.604890544
lewis_base_138,C[C@H](O[Si](C1=CC=CC=C1)(C(C)(C)C)C2=CC=CC=C2)[C@@H](NC([C@@H](NC(OC(C)(C)C)=O)C(C)(C)C)=O)CP(C3=CC=CC=C3)C4=CC=CC=C4,65.92519379,119.329834,6,0,7.754786121,-0.865676236,4.310231179,3.444554942,1.376371505,0.726548026
lewis_base_139,C[C@H](O[Si](C1=CC=CC=C1)(C(C)(C)C)C2=CC=CC=C2)[C@@H](NC([C@@H](NC(OC(C)(C(Cl)(Cl)Cl)C)=O)C(C)(C)C)=O)CP(C3=CC=CC=C3)C4=CC=CC=C4,65.52375031,119.3190613,6,0,7.802242801,-1.089680473,4.445961637,3.356281164,1.266837658,0.789367125
lewis_base_14,[O-][N+]1=CC=CC(C)=[C@]1[C@]2=C(OC([C@H]3N(C(CC4=CC=CC=C4)=O)CCC3)=O)C=CC=C2OC([C@@H]5CCCN5C(CC6=CC=CC=C6)=O)=O,28.80052185,116.3832855,6,0,7.844665372,-0.605997856,4.225331614,3.619333758,1.550124115,0.645109634
lewis_base_140,O=C(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@H](CP(C2=CC=CC=C2)C3=CC=CC=C3)[C@@H](C)CC,5.917403221,52.45583725,6,0,8.15117457,-0.070450312,4.110812441,4.040362129,1.985559591,0.503636358
lewis_base_141,S=C(NC(C1=C(C=CC=C2)C2=C(C=CC=C3)C3=C1)C4=C(C=CC=C5)C5=C(C=CC=C6)C6=C4)NC7=[C@@]([C@@]8=C(C=CC=C9)C9=CC=C8P(C%10=CC=CC=C%10)C%11=CC=CC=C%11)C%12=CC=CC=C%12C=C7,34.83249283,134.6035004,6,0,7.439324373,-0.080001513,3.759662943,3.67966143,1.800681131,0.55534541
lewis_base_142,P1(CCP2[C@@H](C3=CC=CC=C3)CC[C@@H]2C4=CC=CC=C4)[C@@H](C5=CC=CC=C5)CC[C@@H]1C6=CC=CC=C6,36.0045166,94.1606369,6,0,7.408004052,-1.283534479,4.345769266,3.062234786,1.07889781,0.926871842
lewis_base_143,CC1(C)O[C@H](CP(C2=CC=CC=C2)C3=CC=CC=C3)[C@@H](CP(C4=CC=CC=C4)C5=CC=CC=C5)O1,-12.62709045,86.35388947,6,0,7.894135695,-1.115204765,4.50467023,3.389465465,1.275173936,0.784206743
lewis_base_144,C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,32.73570251,92.94797516,6,0,8.000260152,0.024245357,3.988007398,4.012252754,2.018322756,0.495460895
lewis_base_145,C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(C(C(C)(C)C)NC(OC(C)(C)C)=O)=O)CP(C1=CC=CC=C1)C2=CC=CC=C2,61.72405624,109.2091522,6,0,7.927143122,-1.108646818,4.51789497,3.409248152,1.286326159,0.777407809
lewis_base_146,CC[C@H](C)[C@H](NC(C1=CC(F)=CC(F)=C1)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,7.459558964,53.30612183,6,0,7.985756476,-0.5576432,4.271699838,3.714056638,1.614605103,0.619346488
lewis_base_147,C[C@@H](O[Si](C1=CC=CC=C1)(C(C)(C)C)C2=CC=CC=C2)[C@H](NC(C(C)(C)C)=O)CP(C3=CC=CC=C3)C4=CC=CC=C4,48.25563812,106.2684631,6,0,7.843821819,-1.081625899,4.462723859,3.38109796,1.280812322,0.780754513
lewis_base_148,CC(C)[C@H](NS(C1=CC=C(C)C=C1)(=O)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,8.016605377,56.87010193,6,0,7.941401896,-1.04935318,4.495377538,3.446024358,1.320810519,0.757110869
lewis_base_149,C[C@@H](O[Si](C)(C)C)[C@H](N([H])C(NC(C1=C(C(C)C)C=C(C(C)C)C=C1C(C)C)C2=C(C(C)C)C=C(C(C)C)C=C2C(C)C)=S)CP(C3=CC=CC=C3)C4=CC=CC=C4,77.48574066,126.8918915,6,0,7.036269131,-1.261248344,4.148758737,2.887510393,1.004844678,0.99517868
lewis_base_15,O=C(NC1=CC=CC=C1)[C@H](C(C)C)N(C)C([H])=O,28.73671722,-34.36474609,6,0,8.046437896,-1.53970259,4.793070243,3.253367653,1.10413582,0.905685679
lewis_base_150,OC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2P(C4=CC(OC)=CC(OC)=C4)C5=CC(OC)=CC(OC)=C5)C6=CC=CC=C6C=C1,-4.704217911,105.5024567,6,0,7.246395554,-0.27502561,3.760710582,3.485684972,1.61538617,0.619047023
lewis_base_151,OC1=CC2=CC=C1CCC3=CC=C(CC2)C(C4=CC(P(C5=CC=CC=C5)C6=CC=CC=C6)=CC=C4)=C3,21.59763908,117.8045273,6,0,7.56531315,-0.62689621,4.09610468,3.46920847,1.469128397,0.6806757
lewis_base_152,OC1=CC2=CC=C1CCC3=CC=C(CC2)C(C4=CC(P(C5=CC=C(C)C=C5)C6=CC=C(C)C=C6)=CC=C4)=C3,22.62166214,118.3987885,6,0,7.486400093,-0.666869755,4.076634924,3.409765169,1.425992114,0.70126615
lewis_base_153,OC1=CC2=CC=C1CCC3=CC=C(CC2)C(C4=CC(P(C5=CC(C)=CC(C)=C5)C6=CC(C)=CC(C)=C6)=CC=C4)=C3,23.15373421,118.7196274,6,0,7.577775971,-0.634080019,4.105927995,3.471847976,1.467844587,0.681271034
lewis_base_154,O[C@@H](C(C)(C)C)C1=CC=CC=C1[P@](C2=C(OC)C=CC=C2)C3=CC=CC=C3,8.167004585,54.60887146,6,0,7.55714973,-1.030631737,4.293890734,3.263258997,1.240001195,0.806450836
lewis_base_155,OC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2P4CN(C)CN(C)C4)C5=CC=CC=C5C=C1,-36.87453079,53.30582809,6,0,7.406643482,-0.406184553,3.906414018,3.500229465,1.568139763,0.637698261
lewis_base_156,C[C@@H](O[Si](C(C)(C)C(C)C)(C)C)[C@H](NS(C1=CC=C(C=C1)C)(=O)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,48.4100914,105.3184052,6,0,7.831576689,-0.81615149,4.32386409,3.507712599,1.422806941,0.702836043
lewis_base_157,CC(C)[C@H](NS(C1=CC=C(C=C1)C)(=O)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,8.017274857,56.96652985,6,0,7.984368695,-1.02641397,4.505391332,3.478977362,1.343200023,0.744490755
lewis_base_158,CC(NC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2P(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6C=C1)=O,-31.75696182,93.78665924,6,0,7.381091979,-0.219541567,3.800316773,3.580775206,1.686958199,0.592782916
lewis_base_159,[H][C@@]1(CCC[P@@]1C(C)(C)C)[C@]2([H])[P@@](C(C)(C)C)CCC2,51.65177536,68.70456696,6,0,7.996287287,-2.443828533,5.22005791,2.776229377,0.738253262,1.354548706
lewis_base_16,O=C(NC1=CC=C(OC)C=C1)[C@H](C(C)C)N(C)C([H])=O,27.58612061,-26.55858994,6,0,7.440140715,-1.738917242,4.589528978,2.850611736,0.885274645,1.129592953
lewis_base_160,C[C@H](NC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,-37.03881073,36.38996124,6,0,8.178603661,-0.004136133,4.091369897,4.087233764,2.041550906,0.489823691
lewis_base_161,C[C@@H](O[Si](C1=CC=CC=C1)(C(C)(C)C)C2=CC=CC=C2)[C@H](NC([C@@H](NC(C(C)(C)C)=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C)=O)CP(C3=CC=CC=C3)C4=CC=CC=C4,77.38039398,126.4784393,6,0,7.706268197,-1.166770366,4.436519282,3.269748915,1.20491508,0.829934007
lewis_base_162,CC(OC(N[C@H](CP(C1=CC=CC=C1)C2=CC=CC=C2)CC3=CC=CC=C3)=O)(C)C,2.141056538,74.67088318,6,0,7.884802186,-1.074496512,4.479649349,3.405152837,1.294193467,0.772682003
lewis_base_163,S=C(NC(C1=CC(C=CC=C2)=C2C=C1)C3=CC=C(C=CC=C4)C4=C3)N[C@@H](C(C)C)CP(C5=CC=CC=C5)C6=CC=CC=C6,22.52730179,104.5469437,6,0,7.724690314,-0.532771981,4.128731147,3.595959166,1.565968074,0.638582623
lewis_base_164,CC([C@H](NC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3)C,6.143932343,52.48976898,6,0,8.02494089,-0.049633592,4.037287241,3.987653649,1.969315121,0.507790749
lewis_base_165,COC[C@@H](C1=C/2C=C(Cl)C=C1)[C@@H](COC)C3=CC=C(Cl)C=C3C2=C4C(C=NC=C5)=C5N(C)CC\4,2.017097473,96.45243073,6,0,7.188081526,-0.394891822,3.791486674,3.396594852,1.521415948,0.657282449
lewis_base_166,O=C(N[C@@H](CC1=CC=C(/N=N/C2=CC(C)=CC(C)=C2)C=C1)C(NC3=CC=NC=C3)=O)C4=CC=CC=C4,-49.75867462,42.56975174,6,0,8.027798087,0.437695353,3.795051367,4.23274672,2.360461436,0.423645981
lewis_base_168,CC(=O)NC1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)NC(=O)C5(C[C@]6(C[C@@](C5)(C(=O)N(C6=O)C7=C(C=CN=C7)N(C)C)C)C)C,44.73699188,120.8216858,6,0,7.572279268,-0.02995975,3.801119509,3.771159759,1.870718073,0.534554092
lewis_base_169,CN(C1=CC=NC=C1)C,46.24746323,-112.4472275,6,0,7.746132896,-2.012391802,4.879262349,2.866870547,0.842232508,1.187320591
lewis_base_17,O=C(NC1=CC(C)=CC(C)=C1)[C@H](C(C)C)N(C)C([H])=O,27.53087425,-24.87903786,6,0,7.814596776,-1.55994787,4.687272323,3.127324453,1.043267551,0.958526889
lewis_base_170,OC1=C(C(C)(C)C)C=CC=C1CN[C@@H]([C@H](OCC2=CC=CC=C2)C)C(N(C)C)=O,42.75395203,86.45774841,6,0,8.032478448,-1.587893977,4.810186213,3.222292235,1.079289532,0.926535439
lewis_base_171,OC1=C(C(C)(C)C)C=CC=C1CN[C@@H](C(C)C)C(N(C)C)=O,46.47893524,55.15228653,6,0,8.002845235,-1.663868203,4.833356719,3.169488516,1.039200915,0.962277829
lewis_base_172,OC1=C([Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=CC=C1CN[C@@H](C(C)C)C(N(C)C)=O,31.60590172,92.56280518,6,0,7.949919063,-0.764232141,4.357075602,3.592843461,1.481328914,0.675069521
lewis_base_173,O[C@H]1[C@H](C)OCC[C@@H]1O,46.66490173,-97.945755,6,0,9.517458914,-2.815400186,6.16642955,3.351029364,0.910526724,1.098265403
lewis_base_174,O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OCC[C@H]1O,23.63414955,0.107518509,6,0,9.047436419,-2.587940102,5.817688261,3.229748159,0.896513589,1.11543206
lewis_base_175,[C@H]1(COCC2=CC=CC=C2)[N@]3CC[N@](CC3)[C@@H]1COCC4=CC=CC=C4,39.46764374,52.90762711,6,0,7.377472863,-1.795707431,4.586590147,2.790882716,0.849108606,1.177705647
lewis_base_176,[H][C@@]12CCCN1C[C@]([C@H](C3=CC=C([N+]([O-])=O)C=C3)O)([H])C2,32.89323425,-3.303647757,6,0,8.386444326,0.219269453,4.083587437,4.30285689,2.266950041,0.441121322
lewis_base_177,OC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2P(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6C=C1COCC7=C(O)[C@]([C@]8=C(O)C=CC9=CC=CC=C98)=C(C=CC=C%10)C%10=C7,26.79268646,134.8540039,6,0,7.307838893,-0.302971716,3.805405305,3.502433588,1.611791657,0.620427582
lewis_base_178,OC1=C(C2=C(C=CC=C3)C3=CC=C2P(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6C=C1,-36.39522552,86.40078735,6,0,7.226259118,-0.219514356,3.722886737,3.503372381,1.648400678,0.606648622
lewis_base_179,P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,-52.79402924,-26.88582993,6,0,7.792718811,-1.159232809,4.47597581,3.316743001,1.228869927,0.813755775
lewis_base_18,O=C(NC1=CC(C)=CC(C)=C1)[C@H](C2CCCCC2)N(C)C([H])=O,37.58332825,29.17337418,6,0,7.712608453,-1.611812797,4.662210625,3.050397828,0.997909324,1.002095056
lewis_base_180,P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,51.4591713,71.66928864,6,0,7.878543564,-2.640730216,5.25963689,2.618906674,0.652010045,1.533718703
lewis_base_181,CN(C)C,47.9118042,-121.0672073,6,0,8.38456674,-2.959538967,5.672052853,2.712513887,0.648595118,1.541793904
lewis_base_182,N1(CC2)CCC2CC1,48.90239334,-90.51277924,6,0,7.846542959,-2.664594613,5.255568786,2.590974173,0.638669898,1.565754081
lewis_base_183,O[C@H]1[C@H]2CC[N@](CC2)C1,48.97668839,-89.83795166,6,0,7.944476784,-2.605056072,5.274766428,2.669710356,0.675608435,1.480147298
lewis_base_184,O=C(O[C@H]1[C@H]2CC[N@](CC2)C1)C,46.20944977,-35.19010925,6,0,8.086765189,-2.607477886,5.347121538,2.739643651,0.701839979,1.424826214
lewis_base_185,Cl[C@H]1[C@H]2CC[N@](CC2)C1,48.01169586,-90.9911499,6,0,8.208372931,-2.405433249,5.30690309,2.901469841,0.793167606,1.260767576
lewis_base_186,O=C1[C@H]2CC[N@](CC2)C1,47.25936127,-93.21530914,6,0,8.153950133,-2.033453424,5.093701779,3.060248354,0.919284284,1.08780278
lewis_base_187,CCC12N(CCC(C1)C3)C3[C@@H](O2)C4=CC=NC5=C4C=C(O)C=C5,31.06218147,41.20362091,6,0,7.83840675,-0.37987113,4.10913894,3.72926781,1.692257016,0.590926786
lewis_base_188,[N@@]1(C2)C[N@](CC2C3)C[N@]3C1,48.38629532,-83.79296112,6,0,7.824175189,-2.729058417,5.276616803,2.547558386,0.614982476,1.626062595
lewis_base_189,N12C(C=CC=C2)=CC=C1,30.09755516,-134.1919861,6,0,7.222640002,-1.250581475,4.236610739,2.986029264,1.052299977,0.950299365
lewis_base_19,O=C(NC1=CC(C)=CC(C)=C1)[C@H](C(C)(C)C)N(C)C([H])=O,15.47366619,15.63424778,6,0,7.851196108,-1.527348614,4.689272361,3.161923747,1.066024855,0.938064432
lewis_base_190,C1=NC=CN1,51.08527374,-129.820694,6,0,8.940033027,-2.763099877,5.851566452,3.088466575,0.815048916,1.226920226
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lewis_base_192,CN1CCCN2C1=NCCC2,41.8449707,-81.80492401,6,0,7.504359616,-2.491013099,4.997686357,2.506673259,0.628631969,1.590755879
lewis_base_193,CN(C)C(N(C)C)=N,46.98357773,-107.3709335,6,0,8.249652623,-2.715262238,5.482457431,2.767195193,0.69835191,1.431942815
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lewis_base_203,COC1=CC=CC=C1[P@@](C2CCCCC2)C,34.28752899,-9.855992317,6,0,7.792746023,-1.414666211,4.603706117,3.189039906,1.104542217,0.905352448
lewis_base_204,O[C@@H]1[C@H](C)P(C2=CC=CC=C2)[C@@H](C)[C@H]1O,14.50160217,-56.22150421,6,0,8.226414089,-1.078659856,4.652536973,3.573877116,1.372648699,0.728518521
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lewis_base_207,OC1=C(C2=C(C=CC=C3)C3=CC=C2P(C)C)C4=CC=CC=C4C=C1,-70.4764328,15.74840736,6,0,7.390534334,-0.258725982,3.824630158,3.565904176,1.662340157,0.601561597
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lewis_base_212,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(C4=CN=CC=C4)C)=CC5=CC=CC=C53,-51.90391922,50.0185585,6,0,7.192299292,-0.374320005,3.783309649,3.408989644,1.535852398,0.651104235
lewis_base_213,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(C4=NC=CC=C4)C)=CC5=CC=CC=C53,-52.4008522,49.84328842,6,0,7.150910755,-0.409667612,3.780289183,3.370621571,1.502674693,0.66548003
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lewis_base_216,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(OC)C(CN(C4=CN=CC=C4)C)=CC5=CC=CC=C53,-45.49293137,59.18185806,6,0,7.181605213,-0.433450375,3.807527794,3.374077419,1.494985598,0.668902765
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lewis_base_219,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CCC4=NC=CC=C4)=CC5=CC=CC=C53,-68.85779572,32.8524704,6,0,7.334397218,-0.411980581,3.873188899,3.461208319,1.546524496,0.646611161
lewis_base_22,O=C(NC1=CC(C)=CC(C)=C1)[C@H](C)N(C)C([H])=O,25.17256737,-40.93151093,6,0,7.830950827,-1.593798851,4.712374839,3.118575988,1.031912414,0.969074493
lewis_base_220,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(COC4=NC=CC=C4)=CC5=CC=CC=C53,-69.00760651,30.2281208,6,0,7.390969717,-0.435464018,3.913216867,3.477752849,1.545373703,0.647092673
lewis_base_221,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(C4=C(C5=CNC=N5)C=CC=C4)=CC6=CC=CC=C63,-71.44334412,35.06917191,6,0,7.033738471,-0.599739234,3.816738852,3.216999618,1.355749888,0.737599176
lewis_base_222,OC1=CC=C2C(CCCC2)=[C@]1[C@]3=C(O)C(C4=C(C5=CNC=N5)C=CC=C4)=CC6=C3CCCC6,-18.12263489,86.36592102,6,0,7.06816089,-1.443129335,4.255645112,2.812515778,0.929382596,1.075983136
lewis_base_223,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(C4=C(P(C5=CC=CC=C5)C6=CC=CC=C6)C=CC=C4)=CC7=CC=CC=C73,-22.11922836,107.6541443,6,0,7.209143148,-0.432307496,3.820725322,3.388417826,1.502512533,0.665551853
lewis_base_224,N12CCSC1=N[C@@H](C3=CC=CC=C3)C2,5.417498112,-83.57375336,6,0,8.214985301,-1.893750102,5.054367702,3.1606176,0.988205073,1.011935707
lewis_base_225,N12CCSC1=N[C@H](C3=CC=CC=C3)C2,5.418859482,-83.57732391,6,0,8.301299859,-1.886022065,5.093660962,3.207638897,1.009975671,0.99012286
lewis_base_226,C1(C=CC=C2)=C2N3C(S1)=N[C@@H](C4=CC=CC=C4)C3,-57.07594681,-81.21194458,6,0,7.332356363,-1.35493719,4.343646777,2.988709586,1.028212635,0.972561478
lewis_base_227,C1(C=CC=C2)=C2N3C(S1)=N[C@H](C4=CC=CC=C4)C3,-57.07966995,-81.21089935,6,0,7.296437316,-1.352869124,4.32465322,2.971784096,1.021064611,0.979369953
lewis_base_228,N12CCSC1=N[C@H](C3=CC=CC=C3)CC2,25.11855507,-70.61386108,6,0,8.077295622,-2.052066021,5.064680822,3.0126148,0.895994067,1.116078819
lewis_base_229,C1(C=CC=C2)=C2N3C(S1)=N[C@H](C4=CC=CC=C4)CC3,-29.28589058,-46.59235001,6,0,7.300219701,-1.383155411,4.341687556,2.958532145,1.0080081,0.99205552
lewis_base_23,CN1C(C[C@H](NCSC2=C(C(C)C)C=C(C(C)C)C=C2C(C)C)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)=CN=C1,66.40467072,118.3833771,6,0,7.759738596,-1.139232431,4.449485513,3.310253083,1.23135309,0.812114744
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lewis_base_231,N1(C(C=CC=C2)=C2S3)C3=NCCC1,0.982418656,-124.1922684,6,0,7.233225237,-1.461932411,4.347578824,2.885646413,0.957654312,1.044218135
lewis_base_232,OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=C(CN(C4=CC=NC=C4)C5)[C@@]([C@@]6=C5C(C(C7=CC=CC=C7)(C8=CC=CC=C8)O)=CC9=CC=CC=C96)=C(C=CC=C%10)C%10=C3,35.75349808,132.3456573,6,0,6.993628868,-0.091539146,3.542584007,3.451044861,1.680935527,0.594906815
lewis_base_233,OC(C1=CC=C(C(C)(C)C)C=C1)(C2=CC=C(C(C)(C)C)C=C2)C3=C(CN(C4=CC=NC=C4)C5)[C@@]([C@@]6=C5C(C(C7=CC=C(C(C)(C)C)C=C7)(C8=CC=C(C(C)(C)C)C=C8)O)=CC9=CC=CC=C96)=C(C=CC=C%10)C%10=C3,78.2257309,131.7088623,6,0,6.961383361,-0.155322665,3.558353013,3.403030348,1.62724377,0.614536075
lewis_base_234,OC[C@@H](CO1)N=C1C2=NC=CC=C2,19.21580696,-122.5343933,6,0,8.901828223,-0.569643427,4.735735825,4.166092398,1.832484593,0.54570718
lewis_base_235,COC[C@@H](CO1)N=C1C2=NC=CC=C2,13.22902584,-113.6457596,6,0,8.88212717,-0.575248975,4.728688073,4.153439098,1.824084828,0.548220118
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lewis_base_26,O=P1(N2CCCCC2)N(C)[C@@H](C3=CC=CC=C3)[C@H](C4=CC=CC=C4)N1C,40.41571426,37.43909836,6,0,7.753996991,-1.379781198,4.566889094,3.187107896,1.112098032,0.899201304
lewis_base_27,O=P1(N(C)CCCCCN(C)P2(N3[C@H](CCC3)[C@@H]4N2CCC4)=O)N5[C@H](CCC5)[C@@H]6N1CCC6,60.36187744,95.4310379,6,0,7.694676141,-2.152557718,4.923616929,2.771059211,0.779789458,1.282397434
lewis_base_28,C1CCN(CC1)P2(=O)N3CCC[C@@H]3[C@@H]4N2CCC4,47.14508438,9.388617516,6,0,7.835467919,-2.443202671,5.139335295,2.696132624,0.707205379,1.414016395
lewis_base_29,C1(C2=NC[C@H](C3=CC=CC=C3)O2)=C(C=CC=C4)C4=CC=N1,-63.94342422,-68.66562653,6,0,8.309599335,-0.059429695,4.184514515,4.12508482,2.033249581,0.491823537
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lewis_base_32,FC(C1=CN2C(C=C1)=N[C@H](C3=CC=CC=C3)C2)(F)F,-60.77663422,-103.2816925,6,0,7.671029435,-0.433178261,4.052103848,3.618925587,1.616027488,0.618801355
lewis_base_33,CN(C)C1=CC([C@@H](C(C)(C)C)OC)=NC=C1,38.19236755,-7.983232498,6,0,7.663900049,-1.761502703,4.712701376,2.951198673,0.924053203,1.08218877
lewis_base_34,CN(C)C1=C([C@]([H])(C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OC(C)=O)C=NC=C1,1.348899364,96.05814362,6,0,8.006110602,-1.124211738,4.56516117,3.440949432,1.296792441,0.771133428
lewis_base_35,C1(N2[C@H](COC3=CC=CC=C3)CC[C@H]2COC4=CC=CC=C4)=CC=NC=C1,4.847694874,24.3171978,6,0,7.739819852,-1.732549774,4.736184813,3.003635039,0.952435748,1.049939592
lewis_base_36,CN(C)C1=C(C(N2[C@@H](C(C)(C)C)CSC2=S)=O)C=NC=C1,41.36026764,5.933411121,6,0,7.906897842,0.02781005,3.939543896,3.967353946,1.997680156,0.500580634
lewis_base_37,CN(C)C1=C([S@@+]([O-])C2=CC=C(C)C=C2)C=NC=C1,-23.899086,-43.48666382,6,0,8.019308131,-0.808287396,4.413797763,3.605510368,1.472621278,0.679061219
lewis_base_38,C1(N2[C@H](C#CC3=CC=CC=C3)CC[C@H]2C#CC4=CC=CC=C4)=CC=NC=C1,-61.3961792,21.9919548,6,0,7.621695169,-0.844750671,4.23322292,3.388472249,1.356146889,0.73738325
lewis_base_39,O[C@@](CC1)(CC2=CC=C(C=CC=C3)C3=C2)[C@@]([C@@]1([H])CC4)([H])N4C5=CC=NC=C5,12.68817711,68.50605011,6,0,7.217224934,-0.451491532,3.834358233,3.382866701,1.492268904,0.670120511
lewis_base_4,O=C([H])N1CCCC[C@H]1C(N[C@@H](C2=CC=CC=C2)[C@@H](OC(C)=O)C3=CC=CC=C3)=O,11.18473244,37.90999222,6,0,8.772247541,-1.324487635,5.048367588,3.723879953,1.373442173,0.728097636
lewis_base_40,CC(O1)(C)O[C@H]([C@H]1C2)[C@@]([C@H](S(=O)(C3=CC=CC=C3)=O)CC4=CC=CC=C4)([H])N2C5=CC=NC=C5,2.105297804,80.45583344,6,0,7.91601366,-0.401640249,4.158826955,3.757186706,1.697167506,0.589217032
lewis_base_41,[H][C@]1(COCC2=CC=CC=C2)[N@@](CC3)CC[N@@]3[C@@H]1CC,44.91912842,6.099078655,6,0,7.190067958,-1.700304267,4.445186112,2.744881846,0.847475916,1.179974535
lewis_base_42,N1(CC2)CCN2CC1,44.13109589,-90.71958923,6,0,7.272817822,-2.765793806,5.019305814,2.253512008,0.505878358,1.976759795
lewis_base_43,C[C@@H]1CC[C@@H](C)S1,46.67905045,-102.3650284,6,0,8.281353903,-2.768188409,5.524771156,2.756582747,0.687698027,1.45412661
lewis_base_44,CC[C@@H]1CC[C@@H](CC)S1,45.62276459,-81.91883087,6,0,8.223556892,-2.826148689,5.52485279,2.698704102,0.659112931,1.517190687
lewis_base_45,C[C@@H]1[C@@H]2[C@H](OC(C)(C)O2)[C@@H](C)S1,27.66850471,-81.43930054,6,0,8.679211768,-2.242600237,5.460906003,3.218305765,0.948330918,1.054484233
lewis_base_46,[C@@H]1(O[C@H](C2=CC=CC=C2)OC3)[C@H]3S[C@@H]4[C@H]1O[C@H](C5=CC=CC=C5)OC4,-21.33703423,21.14518547,6,0,8.800710665,-1.492381967,5.146546316,3.654164349,1.29726969,0.770849737
lewis_base_47,[H][C@]12N(C[C@@]([C@@H](O[Si](C(C)(C)C)(C)C)C3=CC=CC=C3)([H])C2)CC1,47.49256897,57.85226059,6,0,7.888040342,-1.53426031,4.711150326,3.176890016,1.071142871,0.933582276
lewis_base_48,C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4,51.3893013,47.70849609,6,0,6.93297466,-2.743153922,4.838064291,2.094910369,0.453554272,2.204807807
lewis_base_49,[H][C@]12[C@H](C)C[P@@](C3=CC=CC=C3)[C@@]1([H])C(C)(C)CC2,55.94186401,14.08199978,6,0,7.936531055,-1.161681835,4.549106445,3.38742461,1.261197735,0.792897079
lewis_base_5,O=C(N(C1=CC=CC=C1)CC2=CC=CC=C2)[C@H](CCC3)N3C4=CC=NC=C4,-11.01877117,61.7439003,6,0,7.505747398,-1.152729284,4.329238341,3.176509057,1.165356235,0.858106706
lewis_base_50,[H][C@]12[C@H](C)C[P@@](C3=CC(C)=CC(C)=C3)[C@@]1([H])C(C)(C)CC2,40.21816254,45.63935471,6,0,7.82673306,-1.222036718,4.524384889,3.302348171,1.205191834,0.829743425
lewis_base_51,[H][C@]12[C@H](C)C[P@@](C3=CC(C(C)(C)C)=CC(C(C)(C)C)=C3)[C@@]1([H])C(C)(C)CC2,54.38828659,94.13900757,6,0,7.798487628,-1.256676829,4.527582228,3.2709054,1.181516049,0.846370221
lewis_base_52,C[C@@H]1P(C2=CC=CC=C2)[C@@H](C)[C@@H](OC)[C@@H]1OC,33.79502869,-10.35197353,6,0,8.067581153,-1.200403655,4.633992404,3.433588749,1.272070675,0.786119843
lewis_base_53,C[P@@](C1CCCCC1)C2=C(OC)C=CC=C2,34.27336121,-9.803321838,6,0,7.588633319,-1.500191638,4.544412479,3.04422084,1.019634614,0.980743481
lewis_base_54,C[C@H](N(C)C)[C@H](O)C1=CC=CC=C1,43.63882446,-35.20503235,6,0,7.929782628,-1.767489211,4.848635919,3.081146709,0.978983079,1.021468115
lewis_base_55,CP(C)C,48.36625671,-121.6619797,6,0,8.644299543,-2.866693673,5.755496608,2.888802935,0.724975008,1.379357894
lewis_base_56,CCP(CC)CC,49.02863693,-103.1340332,6,0,8.379804745,-2.85632613,5.618065438,2.761739307,0.678810534,1.473165117
lewis_base_57,CCCP(CCC)CCC,52.54951096,-21.71219635,6,0,8.336511409,-2.858285351,5.59739838,2.739113029,0.670198874,1.492094419
lewis_base_58,[H][C@]12C(CO)=CCN1CC[C@H]2O,26.34031487,-86.4495163,6,0,8.036478524,-2.492754628,5.264616576,2.771861948,0.729703536,1.370419563
lewis_base_59,[H][C@@]12CCCN1C[C@@]([C@H](C3=CC=C([N+]([O-])=O)C=C3)O)([H])C2,32.96746826,-2.707372665,6,0,8.037539768,0.284223063,3.876658353,4.160881415,2.232971361,0.447833778
lewis_base_6,C[C@](CCC1)(C(N(C)C)=O)N1C2=CC=NC=C2,37.95901489,-19.7418499,6,0,7.601041717,-1.784958929,4.693000323,2.908041394,0.900991281,1.109888653
lewis_base_60,[H][C@]1([C@@H](C2=CC=NC3=C2C=CC=C3)O)[N@@]4C[C@H](C=C)[C@@H](CC4)C1,28.99583626,37.1865654,6,0,7.905999865,-0.204520875,4.05526037,3.850739495,1.828266659,0.546966163
lewis_base_61,O[C@H]([C@]1([H])[N@](C[C@@H]2C=C)CC[N@]2C1)C3=C(C=CC=C4)C4=NC=C3,27.46927452,29.82334709,6,0,7.378915067,-0.284821713,3.83186839,3.547046677,1.641697841,0.609125489
lewis_base_62,[H][C@]1([C@@H](C2=CC=NC3=C2C=C(OC)C=C3)O)[N@@]4C[C@H](C=C)[C@@H](CC4)C1,28.37554169,42.15619659,6,0,7.645096972,-0.374837021,4.009966997,3.635129975,1.647665673,0.606919241
lewis_base_63,[H][C@]1([C@@H](C2=CC=NC3=C2C=C(OC)C=C3)OC)[N@@]4C[C@H](C=C)[C@@H](CC4)C1,35.46945953,50.53269196,6,0,7.636416536,-0.420661017,4.028538776,3.607877759,1.615571135,0.618976149
lewis_base_64,O[C@H]([C@]1([H])[N@](C[C@@H]2C=C)CC[N@]2C1)C3=C(C=C(OC)C=C4)C4=NC=C3,28.40113449,31.45593834,6,0,7.343240923,-0.260902894,3.802071908,3.541169015,1.649084801,0.606396954
lewis_base_65,[H][C@@]1([C@@H](OC)C2=C(C=C(OC)C=C3)C3=NC=C2)[N@](C[C@@H]4C=C)CC[N@]4C1,27.16297531,43.21357346,6,0,7.350914537,-0.400225256,3.875569897,3.47534464,1.558225073,0.641755814
lewis_base_66,[H][C@@]1([C@@H](OCC2=CC=CC=C2)C3=C(C=C(OC)C=C4)C4=NC=C3)[N@](C[C@@H]5C=C)CC[N@]5C1,11.39759541,73.08808899,6,0,7.286722847,-0.325638812,3.806180829,3.480542018,1.59138166,0.628384771
lewis_base_67,CC[C@H]1C[N@]2[C@@H]([C@@]([H])(C3=CC=NC4=C3C=C(OC)C=C4)NC(NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=S)C[C@@H]1CC2,23.33448792,82.94342041,6,0,7.745452611,-0.225255961,3.985354286,3.760098325,1.773787021,0.563765541
lewis_base_68,C=C[C@H]1C[N@]2[C@@H]([C@@]([H])(C3=CC=NC4=C3C=C(OC)C=C4)NC(NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=S)C[C@@H]1CC2,21.60954857,81.76851654,6,0,8.061213685,-0.036463275,4.04883848,4.012375205,1.988120157,0.502987708
lewis_base_69,CC[C@@H]1[N@@]2C[C@@H]([C@](NC(NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S)([H])C4=C(C=C(OC)C=C5)C5=NC=C4)[N@](C1)CC2,22.09710121,79.93862915,6,0,7.540006549,-0.041306904,3.790656726,3.749349823,1.854246521,0.539302616
lewis_base_7,O=C(N[C@H](C(OC)=O)C)[C@H](CCC1)N1C2=CC=NC=C2,27.01608086,-29.51319122,6,0,7.772337474,-1.818510584,4.795424029,2.976913445,0.924007304,1.082242527
lewis_base_70,C=C[C@@H]1[N@@]2C[C@@H]([C@](NC(NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S)([H])C4=C(C=C(OC)C=C5)C5=NC=C4)[N@](C1)CC2,20.52603912,78.38491821,6,0,7.491080454,0.12060092,3.685239767,3.805840687,1.96519416,0.508855573
lewis_base_73,CC1=CC=C(C=C1)C2C(CSC3C2C4CCC3(C4(C)C)C)CO,41.27759552,74.39723969,6,0,8.123990383,-1.592302224,4.858146303,3.265844079,1.097716792,0.910981783
lewis_base_74,CC1(C)[C@@]2(C(C[C@H]1CC2)=O)[C@@H]3[C@@H](C4)CC[C@@H]4S3,55.68469238,49.03126144,6,0,7.786432978,-1.974132575,4.880282776,2.906150202,0.865288896,1.155683384
lewis_base_75,CC1(C)[C@@]2(C(C[C@H]1CC2)=O)[C@@H]3[C@@H](CC4)CC[C@@H]4S3,55.65977478,49.08646774,6,0,7.784664237,-1.985153191,4.884908714,2.899755523,0.860669317,1.16188643
lewis_base_76,CC1(C)C23CC[C@@H]1C[C@H]2O[C@@H](C)SC3,63.88689041,11.87421417,6,0,8.347776928,-2.636566872,5.4921719,2.855605028,0.742372983,1.347031778
lewis_base_77,CC1(C)[C@]2(CSC)CC[C@@H]1C[C@H]2O,63.84634781,11.44151306,6,0,8.245407645,-2.722582104,5.483994875,2.761412771,0.695241395,1.438349338
lewis_base_78,CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)N[C@H](CC3=CC=CC=C3)C4=N[C@@H](CO4)C(C5=CC=CC=C5)(C6=CC=CC=C6)O)C,36.55430603,110.9702225,6,0,8.571318571,-1.374910357,4.973114464,3.598204107,1.301706696,0.768222214
lewis_base_79,CSC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(SC)C=CC4=CC=CC=C43,-69.98245239,13.19083786,6,0,7.1488699,-0.563929033,3.856399466,3.292470433,1.405502937,0.711489086
lewis_base_8,O=C(N[C@H](C(OC)=O)C)[C@H](C[C@@H](OC(C)=O)C1)N1C2=CC=NC=C2,15.66481972,-22.08239937,6,0,7.929673783,-1.725502022,4.827587902,3.10208588,0.996660962,1.003350224
lewis_base_80,COC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(SC)C=CC4=CC=CC=C43,-70.94096375,16.05321312,6,0,7.283130942,-0.42985847,3.856494706,3.426636236,1.522345652,0.656881043
lewis_base_81,[O-][N+]1=C(C2=C(C=CC=C3)C3=CC(C4=CC=CC=C4)=[N+]2[O-])C5=CC=CC=C5C=C1C6=CC=CC=C6,-69.96474457,35.20137024,6,0,7.413337487,0.049905706,3.68171589,3.731621596,1.891101887,0.528792238
lewis_base_82,[O-][N+](C(C1=CC=CC=C1)=C2)=C(C3=C([C@H](C4)C(C)(C)[C@H]4C5)C5=CC(C6=CC=CC=C6)=[N+]3[O-])C7=C2C[C@@H]8C(C)(C)[C@H]7C8,28.81228447,103.144783,6,0,7.327539946,-0.497968602,3.912754274,3.414785672,1.490096281,0.671097574
lewis_base_83,[O-][N+]1=C(C2=CC=CC=C2)C=C3C(C=CC=C3)=C1C4=C(O)C=CC5=CC=CC=C54,-67.10224915,21.57204628,6,0,7.474399866,0.377694218,3.548352824,3.926047042,2.171971918,0.460411109
lewis_base_84,[O-][N+]1=C(C2=NC=CC=C2)C=CC3=C1C(C(C(C(C=CC=C4)=C4C5=C6C=CC=C5)=C6C=C7)=C7C=C8)=C8C=C3,-36.76832962,88.22706604,6,0,6.967315446,0.628311203,3.169502121,3.797813324,2.27533939,0.439494875
lewis_base_85,[O-][N+](C(C=CC=C1)=C1C=C2C)=C2C3=CC=CC4=C3C=CC=C4,-52.39484406,-21.91225624,6,0,7.402588984,-0.046694761,3.724641872,3.677947112,1.815918875,0.550685393
lewis_base_86,[O-][N+]1=C2C(C=CC=C2)=CC(C)=[C@]1[C@]3=[N+]([O-])C(C=CC=C4)=C4C=C3C,-53.05202484,-20.58900452,6,0,7.421337638,0.209827098,3.60575527,3.815582368,2.018809891,0.495341342
lewis_base_87,[O-][N+]1=C(C2=CC=CC=C2)C=CC(CO)=[C@]1[C@]3=[N+]([O-])C(C4=CC=CC=C4)=CC=C3CO,-64.93106842,23.95799828,6,0,7.765806738,-0.209799886,3.987803312,3.778003426,1.789620597,0.558777655
lewis_base_88,[O-][N+]1=C(C(OCCCC)C(C)(C)C)C=CC(C)=[C@]1[C@]2=[N+]([O-])C([C@H](OCCCC)C(C)(C)C)=CC=C2C,57.57076263,107.9574966,6,0,7.723547435,-0.498376773,4.110962104,3.612585331,1.587313681,0.6299952
lewis_base_89,[O-][N+]1=C2C(C[C@@H]3C(C)(C)[C@H]2C3)=CC([H])=C1C4=NC([C@H](C5)C(C)(C)[C@H]5C6)=C6C=C4[H],13.93597603,75.84263611,6,0,7.391731636,-0.353503284,3.87261746,3.519114176,1.598939827,0.625414405
lewis_base_9,C[C@](CCC1)(C(NCC2=CC=C(C)C=C2)=O)N1C3=CC=NC=C3,28.56182671,28.44250107,6,0,7.739085144,-1.583757845,4.661421494,3.07766365,1.016000543,0.984251442
lewis_base_90,[O-][N+]1=CC=CC([H])=C1C2=NC=CC=C2[H],25.44458199,-137.3854218,6,0,7.928422058,-0.146506172,4.037464115,3.890957943,1.874883997,0.533366332
lewis_base_91,[O-][N+]1=C(C2=NC=CC=C2)C=CC3=C1C(C(C(C(C=CC=C4)=C4C=C5)=C5C=C6)=C6C=C7)=C7C=C3,-73.3181076,34.80429077,6,0,7.007806007,0.629535716,3.189135146,3.818670862,2.286238507,0.437399684
lewis_base_92,[O-][N+]1=CC=CC(C)=[C@@]1[C@@]2=[N+]([O-])C=CC3=C2CCCC3,-13.47243786,-34.67863846,6,0,7.664525911,-0.564309992,4.114417952,3.550107959,1.531597746,0.652912948
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lewis_base_95,[O-][N+](C(C1=CC=CC=C1)=C2)=C(C3=C(CCCC4)C4=CC=[N+]3[O-])C5=C2CCCC5,-25.79330635,48.01723099,6,0,7.38013958,-0.572555046,3.976347313,3.403792267,1.456839768,0.686417286
lewis_base_96,[O-][N+](C(C1=CC=CO1)=C2)=C(C3=C(CCCC4)C4=CC=[N+]3[O-])C5=C2CCCC5,-27.44894981,46.17375183,6,0,7.34473755,-0.522159535,3.933448543,3.411289007,1.479222693,0.676030732
lewis_base_97,[O-][N+]1=C2C([C@H](C3)C(C)(C)[C@H]3[C@@H]2C(C)C)=CC=C1C4=[N+]([O-])C(C5=CC=CC=C5)=CC=C4,12.84434414,75.49526978,6,0,7.613422903,-0.159758124,3.886590513,3.72683239,1.786820558,0.559653288
lewis_base_98,[O-][N+]1=C2C([C@H](C3)C(C)(C)[C@H]3[C@@H]2C(C)(C)C)=CC=C1C4=[N+]([O-])C(C5=CC=CC=C5)=CC=C4,28.72958374,80.76408386,6,0,7.611844642,-0.171486236,3.891665439,3.720179203,1.778124754,0.562390236
lewis_base_99,[O-][N+]1=C2C([C@H](C3)C(C)(C)[C@H]3C2)=CC=C1C4=[N+]([O-])C(C(C=CC=C5)=C5C=C6)=C6C=C4,-26.41756248,48.23093796,6,0,7.333798567,0.279950873,3.526923847,3.80687472,2.054523398,0.486730889
thio_urea_sq_1,O=C1C(N[C@H](C2=CC=CC=C2)[C@H](N3CCCCC3)C4=CC=CC=C4)=C(NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)C1=O,21.69513702,94.38341522,2,0,7.908993119,0.085226102,3.911883509,3.997109611,2.042096244,0.489692884
thio_urea_sq_10,S=C(C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=C2NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C2=S,-74.51799011,-63.14052582,2,0,8.036832272,1.042631964,3.497100154,4.539732118,2.94660816,0.339373254
thio_urea_sq_102,S=P(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,-62.87969208,1.714577079,2,0,9.155928267,0.256875607,4.44952633,4.706401937,2.489053615,0.401759124
thio_urea_sq_104,O=P(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,-62.8862915,1.726412892,2,0,9.292148531,0.237990896,4.527078817,4.765069713,2.507785957,0.398758115
thio_urea_sq_105,S=C(NC[C@]1(C)C[C@H](NC(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=S)CC(C)(C)C1)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,23.93189049,81.19636536,2,0,8.524514965,-0.131567114,4.328041039,4.196473925,2.034453145,0.491532578
thio_urea_sq_106,O=C1C(N[C@@H]2CCCC[C@H]2P(C3=CC=CC=C3)C4=CC=CC=C4)=C(OCC)C1=O,7.861565113,53.81631088,2,0,7.708826068,-1.06899981,4.388912939,3.319913129,1.255643862,0.796404164
thio_urea_sq_11,S=C(N[C@H]1[C@H](N)CCCC1)NC2=C(C3=CC=CC=C3)C=CC=C2C4=CC=CC=C4,9.583843231,67.43911743,2,0,7.849536213,-0.878084634,4.363810423,3.485725789,1.392164542,0.718305897
thio_urea_sq_12,OC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2O)C4=CC=CC=C4C=C1CNC(NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=S,-40.08310699,70.0231781,2,0,7.693206725,0.025551504,3.833827611,3.859379114,1.942550456,0.514787143
thio_urea_sq_13,O=C(NS(C1=CC=C(C)C=C1)(=O)=O)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,-62.25887299,-89.79205322,2,0,9.22444657,-0.267760166,4.746103368,4.478343202,2.112844609,0.473295573
thio_urea_sq_14,S=C(N[C@H]1[C@H](N(C)C)CCCC1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,39.61697388,17.40651703,2,0,8.172481096,0.061280071,4.055600513,4.116880583,2.089543297,0.478573476
thio_urea_sq_15,S=C(N[C@H]1[C@H](N(CCO)C)CCCC1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,27.70940781,53.27645111,2,0,7.949347624,0.089852039,3.929747792,4.019599832,2.05575315,0.486439726
thio_urea_sq_16,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC[C@H]2NCCC2,10.61519051,-43.48797989,2,0,8.387614416,-0.424824361,4.406219389,3.981395028,1.798764992,0.555936993
thio_urea_sq_17,S=C(N[C@H]1[C@H](/N=C/C2=C(O)C(C(C)(C)C)=CC(OC)=C2)CCCC1)N[C@@H](C(C)(C)C)C(NCC3=CC=CC=C3)=O,56.56410599,107.3037567,2,0,7.208707766,-0.557697623,3.883202694,3.325505072,1.42395142,0.702271149
thio_urea_sq_18,S=C(N[C@H]1[C@H](/N=C/C2=C(O)C(C(C)(C)C)=CC(C(C)(C)C)=C2)CCCC1)N[C@@H](C(C)(C)C)C(NCC3=CC=CC=C3)=O,63.61970139,112.9921341,2,0,7.529394103,-0.477587264,4.003490684,3.52590342,1.552644418,0.644062471
thio_urea_sq_19,O=C(N[C@H]1[C@H](/N=C/C2=C(O)C(C(C)(C)C)=CC(OC(C(C)(C)C)=O)=C2)CCCC1)N[C@@H](C(C)(C)C)C(NCC3=CC=CC=C3)=O,60.89954376,111.1383743,2,0,7.659954396,-0.407898871,4.033926633,3.626027762,1.629687216,0.61361468
thio_urea_sq_2,O=C1C(NC2=CC=CC=C2)=C(N[C@@H]([C@]3([H])[N@](CC4)CC[C@H]4C3)C5=CC=NC6=C5C=C(OC)C=C6)C1=O,16.18924141,76.18855286,2,0,7.390207797,-0.172302578,3.781255188,3.608952609,1.72225072,0.580635554
thio_urea_sq_20,O=C(N[C@H]1[C@H](/N=C/C2=C(O)C(C(C)(C)C)=CC(OC(C(C)(C)C)=O)=C2)CCCC1)N[C@@H](C(C)(C)C)C(N(C)C)=O,58.37626266,108.6133652,2,0,7.657940752,-0.448362221,4.053151487,3.604789265,1.603012581,0.623825422
thio_urea_sq_21,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@H]2[C@H](NC(NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S)CCCC2,1.349796057,49.53409195,2,0,8.289789437,0.564609318,3.86259006,4.427199377,2.537169881,0.394139946
thio_urea_sq_22,S=C(N[C@H]1[C@H](N)CCCC1)N[C@@H](C(C)(C)C)C(N(C)CC2=CC=CC=C2)=O,50.43266296,76.907547,2,0,7.89636703,-1.528464282,4.712415656,3.183951374,1.075620986,0.929695509
thio_urea_sq_23,S=C(N[C@H]1[C@H](N(CCC)CCC)CCCC1)N[C@@H](C(C)(C)C)C(NC)=O,55.0955925,86.42356873,2,0,7.633069533,-1.565526207,4.59929787,3.033771663,1.00056256,0.999437756
thio_urea_sq_24,S=C(N[C@H]1[C@H](N2C(C)=CC=C2C3=CC=CC=C3)CCCC1)N[C@@H](C(C)(C)C)C(N(CC(C)C)CC(C)C)=O,63.77187729,111.6633224,2,0,7.168407684,-1.425387502,4.296897593,2.871510091,0.959479488,1.042231765
thio_urea_sq_25,S=C(N[C@H]1[C@H](NC(C)=O)CCCC1)N[C@@H](C(C)(C)C)C(N(C)C)=O,50.06637192,40.87642288,2,0,8.187120829,-1.781557504,4.984339166,3.202781662,1.02900405,0.971813474
thio_urea_sq_26,S=C(N[C@H](C)C1=CC=CC2=C1C=CC=C2)N[C@@H](C3=CC=CC=C3)[C@H](C4=CC=CC=C4)N,6.079184532,69.94892883,2,0,7.855305029,-0.415708543,4.135506786,3.719798243,1.672938734,0.597750521
thio_urea_sq_27,CC[C@H]1C[N@]2[C@@H]([C@@]([H])(C3=CC=NC4=C3C=C(OC)C=C4)NC(NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=S)C[C@@H]1CC2,23.81171608,83.6113205,2,0,7.842025866,-0.089579926,3.965802896,3.87622297,1.894333242,0.527890224
thio_urea_sq_29,CC[C@@H]1[N@@]2C[C@@H]([C@](NC(NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S)([H])C4=C(C=C(OC)C=C5)C5=NC=C4)[N@](C1)CC2,22.3757,80.51574707,2,0,7.543516819,-0.058422874,3.800969847,3.742546973,1.842511045,0.542737588
thio_urea_sq_3,O=C(N[C@H](CC1=CN=CN1)C(O)=O)[C@@H](C(C)C)N,42.5973053,-28.23119164,2,0,9.015272546,-1.958839768,5.487056157,3.528216389,1.134334197,0.881574409
thio_urea_sq_30,C=C[C@@H]1[N@@]2C[C@@H]([C@](NC(NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S)([H])C4=C(C=C(OC)C=C5)C5=NC=C4)[N@](C1)CC2,20.55580521,78.46939087,2,0,7.362424959,0.130206544,3.616109207,3.746315752,1.940605345,0.515303126
thio_urea_sq_31,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=[C@@]([C@@]3=C(C=CC=C4)C4=CC=C3N(C)C)C5=CC=CC=C5C=C2,-35.80685806,76.18712616,2,0,7.447487792,0.259460689,3.594013551,3.853474241,2.065833018,0.48406623
thio_urea_sq_32,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=[C@@]([C@@]3=C(C=CC=C4)C4=CC=C3N(CC)CC)C5=CC=CC=C5C=C2,-3.418639183,98.99468994,2,0,7.443025123,0.156683235,3.643170944,3.799854179,1.981637975,0.504633042
thio_urea_sq_33,O=C(C(NC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2N(C)C)C4=CC=CC=C4C=C1)=C5NC6=CC=C(Cl)C=C6)C5=O,-24.74647522,92.83872986,2,0,7.010608781,-0.031347532,3.520978157,3.489630625,1.729281091,0.578274987
thio_urea_sq_34,S=C(N[C@H](C1=C(C=C(OC)C=C2)C2=NC=C1)[C@]3([H])C[C@H]4[C@H](C=C)C[N@@]3CC4)NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5,21.2390461,82.12478638,2,0,8.227148796,0.273338503,3.976905147,4.25024365,2.271184554,0.440298873
thio_urea_sq_35,S=C(N[C@H]1[C@@H](O)CC2=C1C=CC=C2)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,-65.64484406,-46.12073898,2,0,8.499807014,-0.330101481,4.414954248,4.084852767,1.889716313,0.529179959
thio_urea_sq_36,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=[C@@]([C@@]3=C(NC(NC4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=S)C=CC5=C3C=CC=C5)C6=CC=CC=C6C=C2,-45.7959137,96.89471436,2,0,8.007307904,0.358238068,3.824534918,4.182772986,2.28728332,0.437199883
thio_urea_sq_38,S=C(N[C@@H](C(C)C)CC/N=C(N1CCCCC1)/NCC[C@H](C(C)C)NC(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=S)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,66.46346283,111.6833115,2,0,7.982627165,0.183159927,3.899733619,4.082893546,2.137327999,0.467873906
thio_urea_sq_39,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H](C(C)(C)C)C(N2CCC[C@@H]2C3=CC4=C5C6=C(C=CC5=CC=C4)C=CC=C63)=O,24.54113197,97.59152222,2,0,7.103862246,0.089525503,3.507168372,3.596693874,1.844252322,0.542225154
thio_urea_sq_4,O=C(N[C@H](CC(C)C)C(O)=O)[C@@H](CC1=CN=CN1)N,43.61333084,-26.57544136,2,0,8.567481764,-1.541879502,5.054680633,3.512801131,1.220628234,0.819250262
thio_urea_sq_41,S=C(NC1=CC=C(N=CC=C2[C@@H](OCC3=CC=CC=C3)[C@H]4[N@](C[C@@H]5C=C)CC[C@H]5C4)C2=C1)NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6,25.77429581,98.04878998,2,0,7.930081954,0.434538831,3.747771561,4.182310392,2.333616114,0.428519496
thio_urea_sq_42,C=C[C@H]1C[N@]2[C@H]([C@@H](NC(NS(C3=CC=C(C)C=C3)(=O)=O)=O)C4=C(C=C(OC)C=C5)C5=NC=C4)C[C@@H]1CC2,29.74422836,90.89386749,2,0,7.794678032,-0.340360179,4.067519105,3.727158927,1.707639633,0.585603649
thio_urea_sq_43,C=C[C@H]1C[N@](CC[C@H]1C2)[C@@H]2[C@H](C3=C(C=C(OC)C=C4)C4=NC=C3)NC(C5=O)=C(NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)C5=O,22.8365612,96.87051392,2,0,7.859822121,0.231922754,3.813949684,4.045872438,2.1459491,0.465994277
thio_urea_sq_44,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H]2CCCC[C@H]2P(C3=CC=CC=C3)C4=CC=CC=C4,4.008420467,69.85939789,2,0,8.01579786,-0.011619267,4.013708564,4.002089297,1.995251833,0.501189867
thio_urea_sq_45,O=C(N(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)CC2=CC=CC=C2)NC[C@@H]3CCCN3,36.17454147,20.70599174,2,0,8.707293932,-0.223187895,4.465240913,4.242053019,2.015010406,0.496275353
thio_urea_sq_46,O=C(C(NC[C@@H]1CCCN1)=C2NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C2=O,-27.95159912,-22.16448402,2,0,8.016913528,-0.001333359,4.009123443,4.007790085,2.003228585,0.499194155
thio_urea_sq_47,O=S(NC(N[C@H]1[C@H](N(C)C)CCCC1)=O)C2=C(C(C)C)C=C(C(C)C)C=C2C(C)C,54.56832123,88.66338348,2,0,8.028505584,-0.419490927,4.223998255,3.804507328,1.713338304,0.583655894
thio_urea_sq_48,O=C1C(NC(C)(C)C)=C(N[C@H]2[C@H](N(C)C)CCCC2)C1=O,47.36442184,34.97516632,2,0,7.355975857,-1.42805422,4.392015038,2.963960819,1.000117675,0.999882339
thio_urea_sq_49,O=C1C(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@H]3[C@H](N4CCCC4)CCCC3)C1=O,31.2802372,54.49321365,2,0,7.926109089,0.139757745,3.893175672,4.032933417,2.088854102,0.478731377
thio_urea_sq_5,O=C1C(NCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@@H]([C@]3([H])[N@](C[C@]4([H])C=C)CC[C@H]4C3)C5=CC=NC6=C5C=C(OC)C=C6)C1=O,22.75666237,97.67215729,2,0,7.588279571,0.365149763,3.611564904,3.976714667,2.189391575,0.456747898
thio_urea_sq_50,S=C1C(NCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@H](CN(C)C)C(C)C)C1=S,29.22097397,53.68968964,2,0,7.396548053,0.167486161,3.614530946,3.782017107,1.978632029,0.505399683
thio_urea_sq_51,O=C1C(NCC2=CC=CC=C2)=C(N[C@H](CN(C)C)C(C)C)C1=O,43.31357574,42.58135223,2,0,7.395650077,-1.14252501,4.269087544,3.126562534,1.144904289,0.873435456
thio_urea_sq_52,S=C1C(NCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@H](CN(C)C)C(C)(C)C)C1=S,30.99618912,54.31086349,2,0,7.318777875,0.345421499,3.486678188,3.832099687,2.105870863,0.474862926
thio_urea_sq_53,O=C1C(NCC2=CC=CC=C2)=C(N[C@H](CN(C)C)C(C)(C)C)C1=O,44.45153809,44.02466583,2,0,7.51279515,-1.231315805,4.372055477,3.140739673,1.128101615,0.886444968
thio_urea_sq_54,S=C1C(NCC2=CC=CC=C2)=C(N[C@H](CN(C)C)C(C)(C)C)C1=S,44.32375717,43.95523834,2,0,7.241225388,-0.04065383,3.640939609,3.600285779,1.78004294,0.561784201
thio_urea_sq_55,S=C1C(NCC2=CC=CC=C2)=C(N[C@H](CN(C)C)C(C)C)C1=S,43.26496506,42.50370789,2,0,7.21521129,-0.061715453,3.638463372,3.576747919,1.75803964,0.568815388
thio_urea_sq_56,S=C(N[C@@H](C(C)C)CN(C)C)NCCC1=CC=CC=C1,48.64518356,3.473092079,2,0,7.955034806,-1.848551968,4.901793387,3.053241419,0.950905355,1.051629371
thio_urea_sq_57,S=C(N[C@H]1[C@H](N(C)C)CCCC1)NC2CCCCC2,50.14064026,38.25876236,2,0,7.712009802,-1.994160164,4.853084983,2.858924819,0.842088192,1.187524073
thio_urea_sq_58,S=C(C(NCC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2C)C4=CC=CC=C4C=C1)=C5N[C@@H](C6=C(C=C(OC)C=C7)C7=NC=C6)[C@H]8[N@@](CC9)C[C@H](CC)[C@@H]9C8)C5=S,46.57932663,121.9530869,2,0,7.164462031,0.054368375,3.555046828,3.609415203,1.832307525,0.545759915
thio_urea_sq_59,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CNC4=C(N[C@H]5[C@H](N6CCCCC6)CCCC5)C(C4=O)=O)=CC7=CC=CC=C73,39.20636368,111.8027496,2,0,7.312437619,-0.437396028,3.874916823,3.437520796,1.524748757,0.655845755
thio_urea_sq_6,S=C1C(NC2=CC(Cl)=CC(Cl)=C2)=C(N[C@@H]([C@]3([H])[N@](C[C@]4([H])C=C)CC[C@H]4C3)C5=C(C=CC=C6)C6=NC=C5)C1=S,12.67410278,94.3953476,2,0,7.561394709,0.649917054,3.455738827,4.105655881,2.438901065,0.410020732
thio_urea_sq_60,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CNC4=C(N[C@@H](C5=C(C=C(OC)C=C6)C6=NC=C5)[C@H]7[N@@](CC8)C[C@H](CC)[C@@H]8C7)C(C4=O)=O)=CC9=CC=CC=C93,48.68688202,122.3464279,2,0,6.952920615,0.033116273,3.459902171,3.493018444,1.763225844,0.567142322
thio_urea_sq_61,C[C@H](C1=CC=CC=C1)NC2=C(NC[C@H]3NCCC3)C(C2=S)=S,40.32805634,6.22650671,2,0,7.256545406,-0.05425953,3.655402468,3.601142938,1.773844409,0.563747302
thio_urea_sq_62,S=C1C(NC2=CC=C(C(F)(F)F)C=C2)=C(NC3=CC=C(C(F)(F)F)C=C3)C1=O,-72.36506653,-64.59989929,2,0,7.810759969,0.763225319,3.523767325,4.286992644,2.607763827,0.383470309
thio_urea_sq_63,CN(C)C1=CC(NC2=CC=C(C3=C(C)C(/C([C@H](C)C4)=C([C@H](C)C5)/C6=C5C(C)=CC(C7=CC=C(NC(NC8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8)=S)C=C7)=C6C)=C4C(C)=C3)C=C2)=NC=C1,43.64335251,130.3132324,2,0,6.712616751,0.206942689,3.252837031,3.45977972,1.839943963,0.543494813
thio_urea_sq_64,CC1=C(NC2=CC(N(C)C)=CC=N2)C=C(C)C3=C1/C([C@H](C)C3)=C([C@H](C)C4)/C5=C4C(C)=CC(NC(NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=S)=C5C,42.73089218,124.6952667,2,0,6.691310225,0.133607969,3.278851128,3.412459097,1.775755689,0.56314053
thio_urea_sq_65,CC1=C(NC(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=S)C=C(C)C3=C1/C([C@H](C)C3)=C([C@H](C)C4)/C5=C4C(C)=CC(NC(NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=S)=C5C,42.6770134,124.422226,2,0,7.038718157,0.221038194,3.408839981,3.629878175,1.932624535,0.51743108
thio_urea_sq_66,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC=CC(/N=N/C3=CC=CC([N+]([O-])=O)=C3)=C2,-70.92920685,-29.4132328,2,0,8.581495634,1.408842972,3.586326331,4.995169303,3.478729215,0.287461294
thio_urea_sq_67,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC=CC=C2/N=N/C3=CC=CC=C3C(OCC)=O,-62.74919891,-5.810374737,2,0,8.073132278,1.191587162,3.440772558,4.63235972,3.118305005,0.320687039
thio_urea_sq_68,O=C1C(N[C@@H](C2=C(C=C(OC)C=C3)C3=NC=C2)[C@@H]4[N@@](CC5)C[C@H](CC)[C@@H]5C4)=C(NCC6=CC(C7=CC=C(C8=NC(/C=N/NC(C9=CC=C([N+]([O-])=O)C=C9)=O)=CC=C8)C=C7)=C(OCCCCCCCCCC)C=C6)C1=O,70.75914764,131.2352142,2,0,7.336628553,0.721483033,3.30757276,4.029055793,2.453958199,0.407504904
thio_urea_sq_69,O=C1C(NCC2=CC=C(OCCCCCCCCCC)C(C3=CC=C(C4=CC=C[N]5=C4C=NN([H]5)C(C6=CC=CC([N+]([O-])=O)=C6)=O)C=C3)=C2)=C(N[C@@H]([C@@H]7C[C@H]8CC[N@@]7CC8)C9=CC=NC%10=C9C=C(OC)C=C%10)C1=O,70.82361603,130.792984,2,0,7.425691462,0.591222066,3.417234698,4.008456764,2.350983624,0.425353877
thio_urea_sq_7,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,-72.64287567,-102.018425,2,0,8.983707323,0.595058873,4.194324225,4.789383098,2.734432203,0.365706635
thio_urea_sq_70,S=C(NC1=C(C)C(/C([C@H](C)CS2)=C3C4=CC(N(C)C)=CC=C4C5=C/3C=CC=C5)=C2C(C)=C1)NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6,-9.849085808,101.3497543,2,0,6.90516461,0.368605611,3.2682795,3.636885111,2.023531541,0.494185526
thio_urea_sq_72,CN(C)[C@@H]1CCCC[C@H]1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,40.42515182,17.6189537,2,0,8.351205564,-0.462811474,4.407008519,3.944197045,1.764994356,0.56657405
thio_urea_sq_73,CN(C)[C@@H]1CCCC[C@H]1NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,39.61446762,19.65935326,2,0,7.742051186,-0.161418019,3.951734603,3.790316584,1.817746034,0.550131856
thio_urea_sq_74,O=C1C(C(N[C@@H]2CCCC[C@H]2N(C(C)C)C(C)C)=C1NC3=CC=C(C(F)(F)F)C=C3)=O,48.39813232,77.27422333,2,0,7.421119947,-0.383163709,3.902141828,3.518978119,1.586719236,0.63023122
thio_urea_sq_75,CN(C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1\N=C\c2cc(OC(=O)C(C)(C)C)cc(c2O)C(C)(C)C)C(C)(C)C,58.95620728,109.0907288,2,0,7.808528634,-0.991093574,4.399811104,3.40871753,1.32043796,0.757324486
thio_urea_sq_76,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]2CCCC[C@H]2\N=C\c3cc(cc(c3O)C(C)(C)C)C(C)(C)C)C(C)(C)C,62.6113205,112.3126221,2,0,7.659491802,-1.081408208,4.370450005,3.289041797,1.237606646,0.808011175
thio_urea_sq_77,CCCN(CCC)[C@@H]1CCCC[C@H]1NC(=S)N[C@H](C(=O)NC(C)C)C(C)(C)C,58.01794815,92.72052002,2,0,7.521121838,-1.760523093,4.640822465,2.880299373,0.893820496,1.118792872
thio_urea_sq_78,CC(C)CN(CC(C)C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1n2c(C)ccc2-c3ccccc3)C(C)(C)C,64.72489929,112.4613876,2,0,7.356329606,-1.326664547,4.341497076,3.014832529,1.04678352,0.955307359
thio_urea_sq_79,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)(C)C,25.19719696,56.1498642,2,0,8.596135367,-0.285638055,4.440886711,4.155248656,1.943991427,0.514405561
thio_urea_sq_8,O=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,-72.08773041,-101.2871017,2,0,9.061967306,-0.12487311,4.593420208,4.468547098,2.173534345,0.460080147
thio_urea_sq_80,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]2CCCC[C@H]2N)C(C)(C)C,50.24113083,75.41040039,2,0,7.944531206,-1.569798397,4.757164802,3.187366405,1.067789852,0.936513864
thio_urea_sq_81,B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,-18.81324768,36.82310867,2,0,8.460921925,-0.415191526,4.438056726,4.0228652,1.82325795,0.548468745
thio_urea_sq_82,B(C1=CC=CC=C1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(F)F,-68.6437149,-102.8146896,2,0,8.747730071,-0.001768741,4.374749406,4.372980665,2.18560632,0.457538941
thio_urea_sq_83,CC(C)(C)S(=O)N[C@@H]1CCCC[C@H]1NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F,27.2733593,53.12693787,2,0,8.571781165,-0.652910308,4.612345736,3.959435429,1.699474607,0.588417147
thio_urea_sq_84,FC(F)(F)c1ccc(NC2=C(N[C@@H]3CCCC[C@H]3N3CCCCC3)C(=O)C2=O)cc1,28.44059944,57.05724335,2,0,7.522155871,-0.393068659,3.957612265,3.564543606,1.605257194,0.622953134
thio_urea_sq_85,S=C1C(C(N[C@@H]2CCCC[C@H]2N(C)C)=C1NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S,39.65279388,18.85978127,2,0,7.401119568,0.558758867,3.421180351,3.979939218,2.314978246,0.431969502
thio_urea_sq_86,CC[C@H]1CN2CCC1CC2[C@@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccnc5ccc(OC)cc45,22.95482254,82.28674316,2,0,7.751330274,-0.221827325,3.986578799,3.764751474,1.777633703,0.56254559
thio_urea_sq_87,COc1ccc2nccc([C@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C4CC5CCN4C[C@@H]5C=C)c2c1,20.05618095,80.11553192,2,0,7.77946686,-0.191513826,3.985490343,3.793976517,1.80583273,0.553761145
thio_urea_sq_88,COc1ccc2nccc([C@@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C4CC5CCN4C[C@@H]5C=C)c2c1,20.55971336,81.29284668,2,0,7.838733287,-0.139975436,3.989354362,3.849378925,1.85715742,0.538457316
thio_urea_sq_89,N1(CCCC1)/C(NC2CCCCC2)=N\C3CCCCC3,51.93428421,41.56676865,2,0,7.569503705,-2.318193504,4.943848605,2.625655101,0.697236633,1.434233305
thio_urea_sq_9,O=C(C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=C2NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C2=O,-74.53431702,-63.14443207,2,0,8.34470204,0.500961856,3.921870092,4.422831948,2.493892197,0.400979642
thio_urea_sq_90,C1(NC2CCCCC2)=NCCS1,48.73607254,-76.97506714,2,0,8.126357775,-2.500591511,5.313474643,2.812883132,0.744551545,1.343090356
thio_urea_sq_91,O=C(C1=CC2=C(C=CC=C2)N1)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,-69.1654892,-99.52008057,2,0,8.367886152,0.126152046,4.120867053,4.247019099,2.188516518,0.456930524
thio_urea_sq_92,N[C@@H]1[C@@H](NC(NC[C@@]2(C)C(CCC3=CC(C(C)C)=CC=C34)[C@]4(C)CCC2)=S)CCCC1,58.2349205,104.0743256,2,0,7.811140929,-1.729257195,4.770199062,3.040941867,0.969281084,1.031692474
thio_urea_sq_93,S=C(N[C@@H]1CCCC[C@H]1N)N[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)C2,54.98582458,56.95870972,2,0,8.004722821,-1.755271292,4.879997057,3.124725764,1.000401331,0.99959883
thio_urea_sq_94,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H](C(C)(C)C)C(N2[C@@H](C3=CC=CC=C3)CCC2)=O,26.14893341,57.57239532,2,0,8.587400508,-0.270426883,4.428913696,4.158486812,1.952286018,0.512220029
thio_urea_sq_95,C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N,-46.17520142,18.62207603,2,0,8.508623508,-0.326808902,4.417716205,4.090907303,1.894137353,0.527944818
thio_urea_sq_96,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H](C(C)(C)C)CN2CCCCC2,45.2210083,46.11651993,2,0,8.195583574,-0.38357188,4.289577727,3.906005847,1.778366385,0.562313823
thio_urea_sq_97,S=C(N[C@@H](C1=CC=CC=C1)[C@@H](NOS(=O)(C)=O)C2=CC=CC=C2)N[C@@H](C3=CC=NC4=C3C=C(OC)C=C4)C5[N@](C[C@H]6C=C)CC[C@H]6C5,39.05858231,111.1573257,2,0,7.801752996,-0.417450072,4.109601534,3.692151462,1.658552819,0.602935275
thio_urea_sq_98,O=C1C(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(NC[C@H]3NCCC3)C1=O,-27.92925262,-22.17051125,2,0,7.815848501,-0.134832482,3.975340491,3.840508009,1.855124335,0.539047427
thio_urea_sq_99,O=S(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=O,-74.11665344,-62.46317291,2,0,9.563527813,0.326563999,4.618481907,4.945045906,2.64735031,0.377736183