SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l])
48414883,CCCCCCOC1=C(C=C(C=C1)C=O)OC,1.9469215565165803
48414884,COC1=C(C(=CC(=C1O)Br)C=O)[N+](=O)[O-],0.575118363368933
48414886,C1=CC=C(C(=C1)[N+](=O)[O-])OC2=CC=C(C=C2)Cl,2.114073660198569
48414887,CC1=C(C=CC=C1Cl)NC=O,0.5606673061697374
48414888,CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC,2.490797477668897
48414889,C#CC(C1=CC=CC=C1)(C2=CC=CC=C2)O,1.2732727909734278
48414890,CCCSCCSCCC,1.3746875490383261
48414893,CCCSCCCCSCCC,1.8386319977650252
48414896,C1CCC(CC1)NC(=O)OCCCl,0.7695510786217261
48414897,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,-0.31806333496276157
48414898,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,1.2276782932770802
48414899,CCOC(=O)N,-1.7693773260761385
48414900,C1=CC=C(C(=C1)C(=O)[O-])O.[Na+],-1.0969100130080565
48414901,C1=CC=C(C=C1)C(=O)N,-0.7371926427047373
48414902,CC[N+](CC)(CC)CC1=CC=CC=C1.[Cl-],0.1505805862031006
48414903,CN(C)N,0.8827287043442358
48414904,CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+],0.7011469235902933
48414905,CCC1(C(=O)NC(=O)NC1=O)CCC(C)C,0.42365864979420714
48414906,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,0.10902040301031106
48414907,CC1=CC(=O)C2=CC=CC=C2C1=O,3.1944991418415998
48414908,C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl,2.3526170298853804
48414909,CC1=C(C=CC(=C1)O)Cl,1.4156687756324693
48414910,C1CN=C(N1)CC2=CC=CC=C2.Cl,-0.25527250510330607
48414911,CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O,1.106793246940152
48414912,CCOCC,-1.5378190950732742
48414913,C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.OS(=O)(=O)O,2.9546770212133424
48414914,C1=CC=C(C=C1)N,-0.05307844348341968
48414915,CNC(=O)OC1=CC=CC2=CC=CC=C21,1.3615107430453628
48414916,CCO,-2.503790683057181
48414917,CN1CCCC1C2=CN=CC=C2.OS(=O)(=O)O,1.275724130399211
48414918,C1=CC=C(C(=C1)C(=O)N)O,0.13312218566250114
48414920,CCCCCC=O,0.7569619513137056
48414921,C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O,1.8181564120552274
48414922,C1=CC=C(C=C1)OC2=CC=C(C=C2)C=O,1.6345120151091004
48414923,CO,-2.962369335670021
48414924,CC(C)O,-2.1583624920952498
48414925,CC(=O)C,-2.089905111439398
48414926,C(Cl)(Cl)Cl,0.22767829327708025
48414927,CS(=O)C,-2.6384892569546374
48414928,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,2.221848749616356
48414929,C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,4.287350298372789
48414930,CCC(=O)C1=CC=C(C=C1)N,0.009217308196862182
48414931,CCCO,-1.8790958795000727
48414932,CCCCO,-1.3673559210260189
48414933,CCCCCO,-0.72916478969277
48414934,C1=CC=CC=C1,0.6478174818886375
48414935,CC(Cl)(Cl)Cl,0.4497716469449059
48414936,CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC.[Na+],1.0039263455147247
48414937,CC#N,-1.6031443726201824
48414938,CC=O,0.11520463605101904
48414939,C(Cl)Cl,-0.5899496013257077
48414940,C(I)(I)I,2.129596094720973
48414941,C[N+](C)(C)C.[Cl-],-0.6253124509616739
48414942,CC(C)(C)O,-1.9370161074648142
48414943,C(C(F)(F)F)O,-0.07554696139253074
48414944,CC(=O)C(C)(C)C,0.06098022355133353
48414945,C(C(Cl)(Cl)Cl)(Cl)Cl,1.4294570601181025
48414946,CC1(C(=O)NC(=O)N1)C,-2.110589710299249
48414947,CCC(C)(CC)O,-0.8182258936139555
48414948,CCC(C)(C#C)O,-1.0934216851622351
48414949,C#CC1(CCCCC1)O,-0.31386722036915343
48414950,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,1.5512936800949202
48414951,CC(C)CO,-1.2855573090077739
48414952,CC(CCl)Cl,-0.04921802267018165
48414953,CC(CN)N,-1.1335389083702174
48414954,CCC(C)O,-1.6946051989335686
48414955,CCC(=O)C,-1.6503075231319364
48414956,CC(CN)O,-1.526339277389844
48414957,C(C(Cl)Cl)Cl,0.21324857785443882
48414958,C(=C(Cl)Cl)Cl,0.4736607226101559
48414959,CC(=O)OC,-0.6830470382388496
48414960,C(C(Cl)Cl)(Cl)Cl,0.9172146296835499
48414961,CC1=C(C(CCC1)(C)C)C=CC(=O)C,1.576754126063192
48414962,CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl,2.4400933749638876
48414963,CCC(C)(C)C1=CC=C(C=C1)O,1.8013429130455774
48414964,CC1(CCC(CC1)C(C)(C)N)N,0.41680122603137726
48414965,C1=CC(=C(C(=C1)Cl)C(Cl)Cl)Cl,2.374687549038326
48414966,C1CC2=CC=CC3=C2C1=CC=C3,1.9507819773298183
48414967,CC1=CNC2=CC=CC=C12,1.1713401034646802
48414968,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,4.87942606879415
48414970,C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,3.600326278518962
48414972,CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.8446639625349383
48414973,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,2.444905551421681
48414975,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,3.694648630553376
48414976,C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O,1.7328282715969863
48414977,C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl,3.462180904926726
48414978,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,3.040005161671584
48414979,C1=C(C=C(C(=C1Cl)O)Cl)Cl,1.6055483191737838
48414980,C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-],1.3555614105321614
48414981,C1=CC=C(C(=C1)C(=O)N)N,-0.4623979978989561
48414982,C1=CC=C(C(=C1)[N+](=O)[O-])O,-0.06069784035361165
48414983,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],2.6516951369518393
48414984,C1=CC=C(C(=C1)C=O)O,1.7258421507363202
48414985,C1=CC=C2C(=C1)C=CC=C2O,1.4934949675951281
48414986,C1=CC=C(C=C1)C2=CC=CC=C2O,1.442492798094342
48414988,C1=C(C=C(C(=C1Br)O)C=O)Br,2.517126416391246
48414989,C1=CC=C2C=CC=CC2=C1,1.3196644865854368
48414990,C1=CC=C2C(=C1)C=CC=N2,0.22040350874217546
48414991,CCN(CC)C1CCCCC1,0.8601209135987634
48414992,CCN(CC)C1=CC=CC=C1,0.958607314841775
48414993,CCN(CCO)C1=CC=CC(=C1)C,0.530177984021837
48414995,CC(=O)CC(=O)C1=CC=CC=C1,2.1687703061329366
48414996,CCOC(=O)C1=CC=C(C=C1)N,0.6655462488490691
48414997,C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3,1.5606673061697374
48414998,C1=CC(=C(C=C1O)O)C=O,1.0222763947111522
48414999,CC1=CC=CC=C1C,0.8124792791635369
48415000,CC1=CC=CC=C1O,0.889410289700751
48415001,C1=CC=C(C(=C1)Cl)Cl,1.193820026016113
48415002,C1=CC=C(C(=C1)N)Cl,1.3467874862246563
48415003,CC1=CC=CC=C1F,0.7544873321858502
48415004,C1=CC=C(C(=C1)O)Cl,1.0520763801682735
48415005,CC1=CC(=C(C=C1)C)C,1.1924649719311469
48415006,CC1=CC(=C(C=C1)Cl)Cl,1.7423214251308154
48415007,C1=CC(=C(C=C1N)Cl)Cl,1.3306831194338877
48415008,CC(=C)C(=O)OCC=C,2.1051303432547477
48415009,C(C(CBr)Br)O,0.48678239993206096
48415010,CCC(C)C=O,0.9355420107730815
48415011,C(C(CCl)Cl)Cl,0.40782324260413316
48415012,CCC(=O)CC,-1.252853030979893
48415013,CCC(=NO)C,-0.9858753573083936
48415014,CC(C)N(CCO)C(C)C,-0.13987908640123647
48415015,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N,1.0925886392254138
48415016,C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O,2.939302159646388
48415017,C[N+](C)(C)C1=CC=CC=C1.[I-],0.03432802877989328
48415018,CC(C)(C)C1=CC=C(C=C1)O,1.4647058799572297
48415019,CC(C)C1=CC=CC=C1,1.279014255846261
48415020,CC(=O)C1=CC=CC=C1,-0.13033376849500614
48415021,C1=CC=C(C=C1)[N+](=O)[O-],0.014573525916998339
48415022,CC(=O)C1=CC(=CC=C1)N,-0.4517864355242902
48415023,CC1=CC(=CC=C1)[N+](=O)[O-],0.728158393463501
48415024,CC1=CC=C(C=C1)N(C)C,0.4412914294668343
48415025,C1=CC(=CC=C1N)[N+](=O)[O-],0.043351420794796675
48415026,C1=CC(=CC=C1[N+](=O)[O-])O,0.4921441283041691
48415027,CN(C)C1=CC=C(C=C1)C=O,0.51427857351842
48415028,C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-],2.374687549038326
48415029,CCN(CC)CCO,-1.1818435879447726
48415030,CCC1=CC=CC=C1,1.0048037084028205
48415031,C1=CC=C(C=C1)CN,0.021363051615525673
48415032,C1=CC=C(C=C1)C=O,1.031517051446065
48415033,CNC1=CC=CC=C1,0.030118356253500032
48415034,C1CCC(=NO)CC1,-0.2648178230095365
48415035,C1=CC=NC(=C1)C#N,-0.8432327780980093
48415036,CCC1=CC=CC=N1,-0.5865873046717549
48415037,CC1(OCC(O1)CO)C,-2.100370545117563
48415038,C1N2CN3CN1CN(C2)C3,-2.550228353055094
48415039,C1=CC=C(C=C1)OC2=CC=CC=C2,1.6289321377282637
48415040,CCNC1=CC=CC(=C1)C,0.43651891460558934
48415041,CCCN(CCC)CCC,0.4497716469449059
48415042,C(CO)N(CCO)CCO,-1.8981764834976764
48415043,CC(C)(CCC1=CC=CC=C1)O,0.393618634889395
48415045,C1CN(CCN1)CCO,-1.6919651027673603
48415046,CN(C)CC1=CC=CC=C1,0.5528419686577808
48415047,CC(=O)NC1=CC=C(C=C1)O,-0.7315887651867387
48415048,CCCCC1=CC=C(C=C1)N,1.1674910872937636
48415049,CCCCCCCCCC1=CC=C(C=C1)O,3.1972262747080245
48415051,CCCCC(CC)CO,0.6635402661514704
48415052,C1=CC(=CC=C1C=O)Cl,1.8068754016455384
48415053,CCC1=CN=C(C=C1)C,0.17457388223217685
48415054,CCN(CC)CCCC(=O)C,-0.33041377334919086
48415055,CCOC(=O)CC(=O)OCC,1.0371573187987575
48415056,CC1=CC(=C(C=C1)O)C,0.8664610916297825
48415057,CCCCOC(=O)C=CC(=O)OCCCC,2.5590909179347823
48415058,CCCCOC(=O)CCCCC(=O)OCCCC,1.85078088734462
48415059,C1=CC(=CC=C1N)Br,0.5590909179347823
48415060,CC1=CC=C(C=C1)C,1.078313524516398
48415061,CC1=CC=C(C=C1)O,0.8153085691824012
48415062,C1=CC(=CC=C1N)Cl,0.6090648928966209
48415063,C1=CC(=CC=C1O)Cl,1.3233063903751334
48415064,CC1=CC=C(C=C1)N,-0.17318626841227402
48415065,CC(C)COC(=O)C=C,1.785156151952302
48415066,CCCBr,0.2620126736665692
48415067,C=CC=O,3.518557371497695
48415068,C(CCl)Cl,-0.1367205671564068
48415069,C(CCl)O,0.175874166083451
48415070,CCCN,-0.7168377232995244
48415071,CCC#N,-1.4409090820652177
48415072,C(C#N)Cl,1.749579997691106
48415073,C(CN)N,-0.5634810853944107
48415074,C=CCO,2.258848401148215
48415075,C#CCO,1.578396073130169
48415076,CC=NO,-0.11058971029924897
48415077,CC(CC(C)(C)O)O,-1.9566485792052033
48415078,CC(C)(C)CC(C)(C)N,0.721246399047171
48415079,CC(C)(C)SC(C)(C)C,0.7011469235902933
48415080,CCCC(=O)C,-1.1583624920952498
48415081,CC(C)CC(=O)C,-0.7168377232995244
48415082,CC(C)OC(C)C,-0.885926339801431
48415083,CC1=CC=CC=C1,0.43415218132648237
48415084,CC1=CC=NC=C1,-0.6364878963533654
48415085,C1=CC=C(C=C1)Cl,0.8239087409443188
48415086,C1CCC(CC1)O,-0.846955325019824
48415087,C1CCC(=O)CC1,-0.8014037100173551
48415088,C1=CC=C(C=C1)O,0.4596705252091263
48415089,CC1=CN=CC=C1,-0.1903316981702915
48415090,CN1CCNCC1,-1.3617278360175928
48415091,CC1=CC=CC=N1,-0.9836262871245346
48415092,CC1CNCCN1,-1.3502480183341627
48415093,CCCOC(=O)C,0.23136189875238555
48415094,C(CBr)CBr,1.9829666607012197
48415095,CCCCBr,0.5718652059712112
48415096,CCCCN,-0.5634810853944107
48415097,C=CCC#N,-0.4329692908744057
48415098,C(CN)CN,-1.2068258760318498
48415099,C(C#N)C#N,2.0716041477432863
48415100,COCCN,-0.8438554226231612
48415101,CCNCC,-1.0681858617461617
48415102,C1=CNC=C1,-0.49554433754644844
48415103,C1CCOC1,-1.4771212547196624
48415104,C1=COC=C1,0.047691990337874794
48415105,CC(C)(C)SSC(C)(C)C,2.114638779968488
48415106,CC(C)CCC(=O)C,-0.14301480025409505
48415107,CCOC(=O)CCCCCCCCC(=O)OCC,1.978810700930062
48415108,CCCCCC(=O)C,-0.06069784035361165
48415109,CCCCCC,1.537602002101044
48415110,C(CCCl)CCl,0.39147396642280585
48415111,CCCCCN,-0.3074960379132129
48415112,CCCCC=O,0.8239087409443188
48415113,C(C#CCO)O,0.20551195334083036
48415114,CCNCCO,-1.2201080880400552
48415115,C1CCCCC1,1.269217724333611
48415116,C1=CC=NC=C1,-0.10037054511756291
48415117,C1OCOCO1,-1.8202014594856402
48415118,CC(=CCCC(=O)C)C,0.1681302257194983
48415119,CCCCCCC(=O)C,0.5512936800949201
48415120,CCOCCOC(=O)C,0.4962093169428189
48415121,CCCCCCBr,1.679853713888946
48415122,CCCCCCN,0.25258819211357664
48415123,CCCCCCO,0.01954210772389994
48415124,C(CO)NCCO,-1.651278013998144
48415125,C(COCCO)O,-2.8506462351830666
48415126,CCCSCCC,0.7351821769904635
48415127,CCCCCCCN,0.7235381958267558
48415128,C(CCC#N)CC#N,-1.252853030979893
48415129,CCCCCCCO,0.5272435506827877
48415130,CCCCCCCCBr,2.362510270487489
48415131,CCCCCCCCN,1.39577394691553
48415132,CCCCCCCCO,0.9829666607012196
48415133,CCOCCOCCO,-2.296665190261531
48415134,CCCCCCCCC(=O)O,0.1824346304402192
48415135,CCCCCCCCCC(=O)C,2.055024091587952
48415136,CCCCCCCCCN,1.8239087409443189
48415137,C(COCCOCCO)O,-2.661812685537261
48415138,CCCCCCCCCCO,1.8181564120552274
48415140,CC(C)OC1=CC=CC=C1OC(=O)NC,1.3757179041643317
48415141,CC(C)(C#C)O,-1.5921767573958667
48415142,C(C(Cl)(Cl)Cl)O,-0.3010299956639812
48415143,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,2.7772835288524167
48415144,C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,2.575118363368933
48415145,CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C,0.8538719643217619
48415146,CC(C)(C=NOC(=O)NC)SC,2.344861565188618
48415149,C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O,2.258848401148215
48415150,CCOC(=O)C1=CC=CC=C1O,0.9136401693252518
48415151,C1=C(C=C(C(=C1Br)O)Br)Br,1.7033348097384688
48415152,C1=CC(=C(C=C1N)[N+](=O)[O-])O,0.6289321377282637
48415153,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2,1.0931264652779296
48415154,C1=CC=C(C=C1)N(CCO)CCO,-0.608526033577194
48415155,CCN(CC)C1=CC=C(C=C1)C=O,0.8696662315049939
48415156,C1=CC=C(C(=C1)O)O,1.07727454200674
48415157,C1=CC(=C(C=C1Cl)Cl)Cl,1.7825160557860937
48415158,C1=CC(=C(C=C1Cl)Cl)O,1.3233063903751334
48415159,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.8761483590329142
48415160,CCOC1=C(C=CC(=C1)C=O)O,0.27818938478745336
48415161,COC1=C(C=CC(=C1)C=O)O,0.25884840114821495
48415162,CN(C)C1=CC=CC=C1,0.2765443279648142
48415163,C1=CC(=CC(=C1)Cl)[N+](=O)[O-],0.9244530386074693
48415164,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.3695721249749762
48415165,C1=CC(=C(C=C1[N+](=O)[O-])Cl)N,0.9355420107730815
48415166,CC(C)C1=CC=C(C=C1)C=O,1.3496924768680636
48415167,C1=CC=C(C=C1)NC2=CC=CC=C2,1.6497519816658373
48415168,C1=CC=C(C=C1)OCCO,-0.39619934709573634
48415169,CCC1=CC=C(C=C1)O,1.0700704399154122
48415170,CCCC(C)C=O,0.7258421507363202
48415171,CC(=O)CC(=O)C,-0.13033376849500614
48415172,CCCCCC(=O)OCC,1.2097148359667584
48415173,CCCC=O,0.6903698325741012
48415174,CCCCOC(=O)C,0.8096683018297085
48415175,C1COCCO1,-2.0681858617461617
48415176,CCCCCCCCCCCCN,3.2549252084179425
48415178,CCCCOP(=O)(OCCCC)OCCCC,1.448550002027125
48415179,CC1(CC(=O)CC(=O)C1)C,-1.9138138523837167
48415180,CC(CCl)O,-0.4132997640812518
48415181,C(=C(Cl)Cl)(Cl)Cl,1.0021769192542744
48415182,CC(C#C)(C1=CC=CC=C1)O,0.11182050608167508
48415183,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,2.7825160557860937
48415184,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.O.[Na+],-1.9138138523837167
48415185,C1=CC=C2C(=C1)C3=CC=CC=C3O2,2.049635145623877
48415186,C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O,1.6819366650372385
48415187,CCN(CC)C(=O)C1=CC(=CC=C1)C,0.24033215531036953
48415188,CCC(=O)[O-].[Na+],-1.69810054562339
48415189,C1CN(CCN1)CCN,-1.2304489213782739
48415190,CCCCOC(=O)CCC(=O)OCCCC,1.712198270069774
48415191,CCOC(=O)CCCCC(=O)OCC,1.0462403082667713
48415192,C(CO)N,-1.530199698203082
48415193,CCOC(=O)C,-0.41664050733828095
48415194,CC1CNCC(O1)C,-0.5263392773898441
48415195,CCC1=CC(=CC=C1)CC,1.5100415205751654
48415196,C(CCl)CCl,0.00788851221305034
48415197,CCCCCC(=O)O,-0.4409090820652177
48415198,CCCCCCOC(=O)C,1.5157001606532141
48415199,CCCCOCCCC,0.6055483191737837
48415200,CCCCCCCCCO,1.4034029043735399
48415201,CCCCCCNCCCCCC,2.3757179041643317
48415203,COC1=CC=CC(=C1O)C=O,1.8013429130455774
48415204,COC1=CC=CC(=C1)O,0.2247537402597636
48415205,COC1=CC=C(C=C1)O,0.05256627811294924
48415206,COC1=CC=C(C=C1)OC,0.0721165896692931
48415207,C1=CC=C2C(=C1)C=CO2,0.9244530386074693
48415208,C1CN2CCN1CC2,-1.187520720836463
48415209,C1C2CC3CC1CC(C2)C3,2.6861327796308467
48415210,CCOP(=S)(OCC)SCCSCC,2.0021769192542744
48415211,CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC=C.[Na+],1.0423927129399047
48415212,CCC(C)N1C(=O)C(=C(NC1=O)C)Br,0.14752000636314364
48415213,C1=CC(=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-],1.739928612014925
48415214,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,1.2153827073671246
48415215,C1=CC(=CC=C1OC2=CC=C(C=C2)F)F,2.261219441515631
48415216,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,1.5128616245228135
48415217,C1=CC(=CC=C1[N+](=O)[O-])F,0.6968039425795111
48415218,C1=CC(=CC(=C1)C(F)(F)F)C#N,0.5543957967264024
48415219,C1=CC(=CC=C1N)F,0.8181564120552275
48415220,C1=CC(=C(C(=C1)Cl)C=O)F,1.2269453066357374
48415221,C1=CC(=C(C=C1F)C(F)(F)F)N,0.7825160557860937
48415222,C1=CC=C(C(=C1)C=O)F,1.9625735020593764
48415223,C1=CC=C(C(=C1)C#N)C(F)(F)F,0.6073030467403343
48415224,C1=CC(=CC(=C1)C(F)(F)F)C=O,2.274905478918531
48415225,CNC1=CC=C(C=C1)F,0.5128616245228135
48415227,CC1(C2CCC1(C(C2)O)C)C,0.38721614328026455
48415228,CC1(C2CCC1(C(=O)C2)C)C,0.9507819773298184
48415229,CC1(C2CCC(O1)(CC2)C)C,0.17979854051435976
48415230,CC(=C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C,2.30715308072277
48415232,C1COC2=CC=CC=C21,0.16749108729376366
48415233,C1CC2CC1CC2O,-0.3074960379132129
48415234,C1CC2CC1C=C2,0.9746941347352298
48415235,C1=CC(=NC(=C1)C(=O)O)C(=O)O,-0.2855573090077737
48415236,C1=CC(=CN=C1)C=O,0.8153085691824012
48415237,CCCCC(=O)CCCC,0.6615435063953952
48415238,CC(=C)C(=C)C,1.0752040042020878
48415239,CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C,2.1040252676409352
48415240,C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,1.8041003475907664
48415241,CC1=CC(=C(C(=C1)C)O)C,1.0204516252959048
48415242,CC1=CC=CC=C1C#N,0.41793663708829126
48415243,CC1=CC=CC=C1C=O,0.3565473235138126
48415244,C1=CC=C(C=C1)C(=O)[O-].[Na+],-0.5263392773898441
48415245,CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],2.0589857562944305
48415246,CCCCCC1=CC=CC=C1,1.9393021596463882
48415247,CC(=O)OC(C)(C)C,-0.45024910831936105
48415248,C1=CC(=CC(=C1)Cl)Cl,1.2628073572952627
48415249,C(C=CCl)Cl,2.6675615400843946
48415250,CCCCSCCCC,1.6108339156354674
48415251,CC(=O)C1=C(C=C(C=C1)OC)O,0.37882371822496486
48415252,C1=CC=C(C(=C1)C=O)[N+](=O)[O-],1.0209070993616736
48415253,C1=CC(=CC=C1C=O)[N+](=O)[O-],1.1752235375244542
48415254,CC(C)C(=O)C,-1.0
48415255,C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-],0.6655462488490691
48415256,C1=CC=C(C(=C1)Br)Br,1.764471553092451
48415257,C=CCNC1=CC=CC=C1,0.5686362358410126
48415258,CCC1=CC=C(C=C1)N,0.22040350874217546
48415259,CC(C)CC=O,1.4236586497942072
48415260,CCCCC(=O)C,-0.6304278750250238
48415261,CC=CC=CC,0.6143937264016879
48415262,CCCCCCCCCCCC(=O)C,2.7423214251308154
48415264,CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C,3.384049948343599
48415265,CC[Sn](CC)(CC)CC,4.329754146925876
48415266,CC(C)C(C)N,-0.5132176000679389
48415267,CC(C)C(C(C)C)O,-0.146128035678238
48415269,C1=CC=C(C=C1)N(C=O)C2=CC=CC=C2,0.8124792791635369
48415270,CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC,1.6635402661514704
48415271,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)O,3.721246399047171
48415272,C1=C(C=C(C(=C1I)O)I)I,2.5917600346881504
48415273,COC1=CC(=C(C=C1)C=O)OC,0.9172146296835499
48415274,CC(=O)NC1=CC=CC=C1O,0.7471469690201069
48415275,CC1=CC(=C(C=C1)N)Cl,0.595166283380062
48415276,CCOC1=CC(=C(C=C1)N)[N+](=O)[O-],0.8446639625349383
48415277,COC(=O)C1=CC=C(C=C1)[N+](=O)[O-],0.8827287043442358
48415278,C1=CC(=CC=C1C(=O)N)[N+](=O)[O-],0.09636748391576232
48415279,C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-],1.9100948885606022
48415280,C1=CC=C(C=C1)CS(=O)CC2=CC=CC=C2,0.45842075605341914
48415281,CC(=O)NC1=CC(=CC=C1)O,-0.8739015978644614
48415282,C1COCCN1CCO,-1.3159703454569178
48415283,C1=CC(=CC=C1CCl)CCl,3.6516951369518393
48415285,CC1=CC=C(O1)C,0.13076828026902382
48415286,C(CCCl)CCCl,0.7471469690201069
48415287,CCCCCCCBr,2.0856568428805593
48415288,CCCSSCCC,1.7695510786217261
48415289,C(CCCC#N)CCC#N,-0.5888317255942073
48415290,C1=CC(=C(C(=C1N)Cl)Cl)Cl,1.7328282715969863
48415291,C1=CC(=C(C=C1Cl)C=O)O,2.3080348972326394
48415292,CCCC1=CC=C(C=C1)O,1.0925886392254138
48415293,C(=O)C1=C(C(=C(C(=C1F)F)F)F)F,2.2510371387438384
48415294,C(C(=O)N)(Cl)Cl,-0.2741578492636798
48415295,CCCCCCC(C)N,1.39577394691553
48415296,CCCCCCCCC(=O)C,1.5100415205751654
48415297,CCCCCOCCCCC,1.7033348097384688
48415298,CC1=COC=N1,-1.2227164711475833
48415299,CC1=NC=CN1,-0.541579243946581
48415300,C1C2CC3CC1CC(C2)C3=O,0.3925449767853314
48415301,CCCCCCC1CCC(=O)O1,0.9746941347352298
48415302,COC1=CC(=C(C(=C1)OC)C=O)O,1.832682665251824
48415303,CCC(=O)NC1=CC(=C(C=C1)Cl)Cl,1.4045037781744258
48415304,CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,3.6345120151091
48415305,C=CC(CCl)Cl,1.1844222516757328
48415306,CCCCN(CCCC)C=O,0.2456516642889812
48415307,CC#CCO,0.8416375079047503
48415308,CC(=CC=C(C)C)C,1.4647058799572297
48415309,C1C2CC3CC1CC(C2)(C3)N,0.7825160557860937
48415310,CC1=CC(=C(C(=O)N1)C#N)C,-0.02530586526477026
48415311,C1(=C(C(=C(C(=C1F)F)F)F)F)N,0.692503962086787
48415312,CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,3.154901959985743
48415313,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,0.7144426909922262
48415315,C=CC(=O)OCCO,1.3829996588791011
48415316,CCCCCC(C#C)O,2.485452247339714
48415317,CCCCCCCC(=O)C,0.9706162223147904
48415318,C1CCC(C(C1)Cl)Cl,0.9208187539523752
48415319,C1=CC=C(C=C1)OC2=CC=C(C=C2)O,1.575118363368933
48415320,CC(=C)C(=O)OCCO,-0.24054924828259971
48415321,C1=CSC=C1Br,1.4202164033831899
48415322,C1=CC(=C(C=C1Cl)Cl)C=O,1.9871627752948278
48415323,C1=CC=C(C=C1)SSC2=CC=CC=C2,3.2975694635544746
48415325,CCOC(=O)C1=CC(=CC=C1)N.CS(=O)(=O)O,0.5199930570428494
48415326,C(C(F)(F)F)(C(F)(F)F)O,-0.16136800223497488
48415327,C=CCC(C=C)O,0.41116827440579273
48415328,C#CCCO,0.28819277095880896
48415329,CCC=CCCO,-0.5797835966168101
48415330,CCC=CCCO,-0.4329692908744057
48415331,CC(=O)C1=CC=CN1C,-0.10720996964786837
48415332,C1=CC=C(C=C1)C2=CC=NC=C2,0.9829666607012196
48415333,C1=CC=C(C=C1)S(=O)C2=CC=CC=C2,0.3645162531850879
48415335,CC(COC(=O)C=C)O,1.585026652029182
48415336,C1=CC(=NC=C1Br)N,-0.008600171761917567
48415337,CCOP(=O)(CC1=CC=CC=C1)OCC,-0.16731733474817606
48415339,CC(=O)C1=CC=NC=C1,-0.14301480025409505
48415340,COC(=O)C1=CC=C(C=C1)Cl,1.193820026016113
48415341,CCCCOC1=CC=CC=C1,1.4202164033831899
48415342,COC(=O)C1=CC=C(C=C1)C#N,0.5376020021010439
48415343,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O,2.290730039024169
48415344,COC1=CC(=C(C=C1)OC)C(=O)CBr,2.593459819566045
48415345,CCCC[Sn](CCCC)(CCCC)CCCC,3.886056647693163
48415346,CC(C)C(C)(C#C)O,-0.26245108973042947
48415347,C=CN1C2=CC=CC=C2C3=CC=CC=C31,4.779891911959945
48415348,C1=CC=C(C=C1)COC2=CC=CC(=C2)N,1.3381873144627388
48415349,CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,2.4190750243243806
48415350,CC(C)(C)OC,-0.8819549713396004
48415351,C=CCCCCCCC=C,2.677780705266081
48415352,C1=CC=C(C=C1)NN=C2C=CC(=O)C=C2,2.221848749616356
48415353,C1=C(C=C(C(=C1I)O)I)C#N,1.7375489102695705
48415354,C1=C(C=C(C(=C1Br)O)Br)C#N,1.3419886033428876
48415355,CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C,2.1555228242543185
48415356,C=CCC1=CC=CC=C1O,0.9507819773298184
48415357,C1=CC(=C(C=C1Br)C=O)O,2.1897674820049158
48415358,C=C(CCl)CCl,2.8181564120552274
48415359,C1=C(C=C(C(=C1Cl)O)Cl)C#N,0.889410289700751
48415360,CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC,2.673664139071249
48415361,C1=CC(=CC=C1O)OC2=CC=C(C=C2)O,1.5436339668709569
48415362,C1=CC(=C(C(=C1)Cl)C(=O)N)Cl,-0.39269695325966575
48415363,CCCCCCCCCCN,2.183758700008217
48415364,CC1=C(C=CC(=C1)OC(=O)NC)N(C)C,2.028724151261895
48415365,C1(=C(N=C(N1)Br)Br)Br,1.6968039425795112
48415366,CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-],3.614393726401688
48415367,CC(CC#C)O,0.3798639450262425
48415368,C1=CC(=C(C=C1Cl)O)O,1.9625735020593764
48415369,COC(=O)C1=C(C=C(C=C1)O)O,0.5654310959658013
48415371,C1(=C(C(=NC(=C1Cl)Cl)Cl)Cl)Cl,2.728158393463501
48415372,CC1CCC(C(C1)O)C(C)C,0.9172146296835499
48415373,CC1=CC=C(C=C1)S(=O)(=O)N2C=CN=C2,0.7258421507363202
48415374,CC(=O)C1=C(C=C(C=C1)Cl)Cl,1.1617807780923741
48415375,CCCCCCCCC#N,1.4236586497942072
48415376,C1=CC(=C(C=C1N)C(F)(F)F)F,0.7746907182741372
48415377,C1CCC(C(C1)C2=CC=CC=C2)O,0.5985994592184558
48415378,CCOCCOC(=O)C(=C)C,0.7569619513137056
48415379,CC1=C(C(=C(C=C1)C)O)C,1.2204035087421754
48415380,CCCCCCCCCCCC#N,2.625251653989896
48415381,COC1=CC=CC=C1C(=O)N,0.10017949757290372
48415382,C1=CC(=C(C=C1Cl)Cl)C(=O)N,0.29843201494407257
48415383,CC(=C)C(=O)OCC1CCCO1,0.6903698325741012
48415384,COC1=CC(=C(C=C1O)Cl)Cl,1.6345120151091004
48415385,CC(=C)C(=O)OCC1=CC=CC=C1,1.576754126063192
48415386,CCCCCCOC(=O)C=C,2.1487416512809245
48415387,CC(C)(C)C1=CC=C(C=C1)OC(=O)NC,1.3169529617611504
48415389,C1CN(CCN1)CC2=CC=CC=C2,0.5702477199975919
48415390,C1=CC(=CN=C1)CCCO,-0.03742649794062367
48415391,CCCCCCCCCCCCCN,3.484126156288321
48415392,C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)Cl)N,2.0385789059335515
48415393,COC(=O)C1=C(C=CC(=C1)Cl)Cl,1.1655792963184675
48415394,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,3.042392712939905
48415395,COC1=C(C(=CC(=C1)C=O)Br)O,0.5883802940367698
48415396,C=CC(=O)OC1CCCCC1,2.0177287669604316
48415398,CCOC(=O)N(C(=O)OCC)C(=O)OCC,1.2441251443275085
48415399,C1=C(C(=CC(=C1Cl)Cl)O)O,2.303643611266668
48415400,C1=C(C(=C(C(=C1Cl)Cl)N)Cl)Cl,2.9318141382538383
48415401,C1=CC=C(C=C1)C2=NC(=CC=C2)C3=CC=CC=C3,3.041914151478915
48415402,C1=C(C(=CC(=C1[N+](=O)[O-])Cl)Cl)[N+](=O)[O-],3.7166987712964503
48415405,CCC(C)C(C)C=O,0.8538719643217619
48415406,CCCCCCCC#CCO,2.158640529545145
48415407,C1=CC(=O)NC=C1Cl,-0.9444826721501687
48415408,CC(C)SSC(C)C,1.2572748686953017
48415409,COC1=CC(=C(C=C1C=O)OC)OC,0.5985994592184558
48415410,CC(C)OC(=O)C(=C)C,0.5287082889410615
48415411,CCCC(C=C)O,0.5171264163912462
48415412,C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O,2.752026733638193
48415413,C1=CN=CC=C1CCC2=CC=NC=C2,0.08618614761628333
48415414,CCN1C(=O)CC(=O)N(C1=S)CC,-1.3521825181113625
48415415,COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-],1.563837352959244
48415416,C1=CC2=C(C=C1Cl)NC(=S)S2,1.7986028756795485
48415417,COC(=O)C1=CC(=C(C=C1)C(=O)OC)N,1.3695721249749762
48415418,CCSCCSCC,0.39685562737981767
48415419,CN(C)CCCCl.Cl,0.07520400420208784
48415420,CC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-],1.5590909179347823
48415421,CC1=CC(=NC(=N1)N)Cl,0.00788851221305034
48415422,CC1=C(C=CC=C1OC)OC,0.8761483590329142
48415423,CN(C)C1=CC=CC=N1,-0.01703333929878037
48415424,CC(C)(C)CN,-0.7363965022766424
48415425,CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C,2.540607512240769
48415426,C1=CC(=C(C=C1Cl)C#N)N,0.728158393463501
48415427,CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O,0.4412914294668343
48415428,CCCCCCCCCCC(=O)C,2.193820026016113
48415429,CN(C)C1=CC=C(C=C1)C=CC=O,1.4353339357479107
48415430,C1=CC=[N+](C=C1)CC(=O)O.[Cl-],0.030118356253500032
48415431,C1=C(C(=C(C(=C1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl,3.087246696328677
48415432,C1=CC(=C(C=C1[N+](=O)[O-])C=O)Cl,1.679853713888946
48415433,CC1=C(C(=CC=C1)Cl)C#N,1.0017406615763014
48415434,C1=CC(=C(N=C1)Br)O,-0.43136376415898736
48415435,C1=CC(=C(N=C1)Cl)O,-0.6812412373755872
48415436,C#CCN(CC#C)CC#C,-0.35410843914740087
48415437,CCOC(CN(C)CC(OCC)OCC)OCC,-0.3820170425748684
48415438,C1CN(CCN1CCCN)CCCN,-1.1903316981702914
48415439,CC(=CCCC(=CCCC(C)(C=C)O)C)C,2.191789027075778
48415440,C1CCN(C1)CCCl.Cl,0.045757490560675115
48415441,CCCCCCCCCCCN,2.910094888560602
48415442,CCCCC(C#C)O,1.8041003475907664
48415443,CCOC1=CC=C(C=C1)C=O,0.728158393463501
48415444,CC1(C2CCC1(C(=O)C2Br)C)C,0.5287082889410615
48415445,CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C,4.739928612014925
48415446,CCOP(=S)(OCC)SCSC(C)(C)C,4.336299074610352
48415447,C1=CC=C(C(=C1)C(Br)Br)C(Br)Br,2.9829666607012197
48415448,CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl,2.048176964684088
48415449,CC(=O)C1=C(C(=C(C=C1)OC)OC)OC,0.0236500209967266
48415450,CCOC(=O)C(C(=O)OCC)Cl,2.3115801779972895
48415451,CCNCC1=CC=CC=C1,0.37468754903832613
48415452,C[N+]1=CC=CC=C1Cl.[I-],0.10846254232743552
48415453,C1=CC(=CN=C1)C(=O)C2=CC=C(C=C2)Br,1.109020403010311
48415454,C1=CC=C(C=C1)C(=O)C2=CC=NC=C2,0.2502636844309389
48415455,CC1(CCC(O1)(C)C)C,-0.11727129565576427
48415456,C1=CC(=C(N=C1)[N+](=O)[O-])O,-0.07554696139253074
48415457,CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl,1.7328282715969863
48415458,CCCCCCCCC1=CC=C(C=C1)N,3.2335871528876003
48415459,CC(=NOC(=O)NC)SC,1.8860566476931633
48415460,C1=CC(=O)NC(=C1)Cl,-0.21748394421390624
48415461,CC1=C(N=NC(=N1)N)C,-0.884795363948981
48415463,CCN(CC)C1=CC(=C(C=C1)C=O)O,1.5575202309355514
48415464,CC1=NC(=CC=C1)Cl,-0.2600713879850748
48415465,CC(C)CCC(C)(C#C)O,0.4571745730408201
48415466,CC1=C(OC(=N1)C)C,-0.6063813651106049
48415467,CC(CN(C)C)C(=O)C,1.1817741063860445
48415469,C1=CC(=CC(=C1)Br)C(=O)N,0.33441900898204685
48415470,CNC(=O)ON=C(C(=O)N(C)C)SC,1.5100415205751654
48415471,CC(C)C1=C(C(=CC=C1)C(C)C)N,1.0639892042847905
48415472,[N-]=[N+]=[N-].[Na+],1.0757207139381184
48415473,C[N+](C)(C)C1=CC=CC=C1.COS(=O)(=O)[O-],-0.0
48415475,CC(C)(C(C(F)F)(F)F)O,-0.5611013836490559
48415476,CCC(C)N,-0.5751878449276611
48415477,COCCCNCC1=CC(=C(C(=C1)OC)OC)OC,0.2967086218813386
48415478,C1CCOC(C1)CBr,-0.06069784035361165
48415479,CCCCCCCCCCC1=CC=C(C=C1)N,3.575118363368933
48415480,CCCCCCOC1=CC=C(C=C1)N,1.8068754016455384
48415481,COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-],0.8927900303521317
48415482,C1=CC(=C(C=C1O)C=O)[N+](=O)[O-],0.6003262785189618
48415483,CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,4.91721462968355
48415484,CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.388276691992658
48415485,CCSCCCCSCC,1.4685210829577449
48415486,CCCCCCCCOC1=CC=CC=C1NC(=O)C,2.7670038896078464
48415487,CC(C)(C)C1=CC=C(C=C1)C(=O)N,0.744727494896694
48415488,CSCCCCCCSC,1.2471835688117285
48415489,CC(C#C)O,0.7772835288524167
48415491,C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)S(=O)(=O)[O-],-0.9854264740830017
48415492,CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O,2.838631997765025
48415493,CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,6.375717904164332
48415495,C1=CC(=CC(=C1)OC2=CC(=C(C=C2)Cl)Cl)C=O,2.9507819773298185
48415496,C1=CC=C2C(=C1)C(=CC(=C2[O-])[N+](=O)[O-])[N+](=O)[O-].O.O.[Na+],1.8386319977650252
48415497,CC(C)(C)C1=CC=C(C=C1)C=C,2.51427857351842
48415498,CCOP(=O)(OCC)SCCSCC,1.2083093509798821
48415499,C=CC1=CC(=CC=C1)CCl,2.692503962086787